butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate

C168H312N4O22S7 — CID 172944736

IUPACbutane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate
SMILESC/C(=N\O)c1cccc(CCC2CCC(C)CC2)c1.CC1CCC(CCc2ccc(N3CC=CCC3)cc2)CC1.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)S.CCC1CCC(C)CC1.CCCCOc1cccc(CCCC2CCC(C)CC2)c1.CCOc1cccc(CO)c1.COC(=O)Cc1cccc(CCCCC2CCC(C)CC2)c1.COc1c(CCC2CCC(C)CC2)cccc1CC(=O)N(C)C.Cc1ccc2cc(CCC3CCC(C)CC3)ccc2n1.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C20H31NO2.C20H29N.C20H30O2.C20H32O.C19H25N.C17H25NO.C9H12O2.C9H18.6C5H12S.C4H10S.14H2O/c1-15-8-10-16(11-9-15)12-13-17-6-5-7-18(20(17)23-4)14-19(22)21(2)3;1-17-5-7-18(8-6-17)9-10-19-11-13-20(14-12-19)21-15-3-2-4-16-21;1-16-10-12-17(13-11-16)6-3-4-7-18-8-5-9-19(14-18)15-20(21)22-2;1-3-4-15-21-20-10-6-9-19(16-20)8-5-7-18-13-11-17(2)12-14-18;1-14-3-6-16(7-4-14)8-9-17-10-12-19-18(13-17)11-5-15(2)20-19;1-13-6-8-15(9-7-13)10-11-16-4-3-5-17(12-16)14(2)18-19;1-2-11-9-5-3-4-8(6-9)7-10;1-3-9-6-4-8(2)5-7-9;6*1-4-5(2,3)6;1-3-4(2)5;;;;;;;;;;;;;;/h5-7,15-16H,8-14H2,1-4H3;2-3,11-14,17-18H,4-10,15-16H2,1H3;5,8-9,14,16-17H,3-4,6-7,10-13,15H2,1-2H3;6,9-10,16-18H,3-5,7-8,11-15H2,1-2H3;5,10-14,16H,3-4,6-9H2,1-2H3;3-5,12-13,15,19H,6-11H2,1-2H3;3-6,10H,2,7H2,1H3;8-9H,3-7H2,1-2H3;6*6H,4H2,1-3H3;4-5H,3H2,1-2H3;14*1H2/b;;;;;18-14+;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyAUXVOKKGRRPZTC-FYPMOICISA-N
MW2964.82 g/mol
LogP37.80
Rot. Bonds43

About butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate

butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate (PubChem CID 172944736) has the molecular formula C168H312N4O22S7 and a molecular weight of 2964.82 g/mol. Its IUPAC name is butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate.

Molecular Properties

Compound Namebutane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate
PubChem CID172944736
Molecular FormulaC168H312N4O22S7
Molecular Weight2964.82 g/mol
Exact Mass2962.15
IUPAC Namebutane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate
SMILESC/C(=N\O)c1cccc(CCC2CCC(C)CC2)c1.CC1CCC(CCc2ccc(N3CC=CCC3)cc2)CC1.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)S.CCC1CCC(C)CC1.CCCCOc1cccc(CCCC2CCC(C)CC2)c1.CCOc1cccc(CO)c1.COC(=O)Cc1cccc(CCCCC2CCC(C)CC2)c1.COc1c(CCC2CCC(C)CC2)cccc1CC(=O)N(C)C.Cc1ccc2cc(CCC3CCC(C)CC3)ccc2n1.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C20H31NO2.C20H29N.C20H30O2.C20H32O.C19H25N.C17H25NO.C9H12O2.C9H18.6C5H12S.C4H10S.14H2O/c1-15-8-10-16(11-9-15)12-13-17-6-5-7-18(20(17)23-4)14-19(22)21(2)3;1-17-5-7-18(8-6-17)9-10-19-11-13-20(14-12-19)21-15-3-2-4-16-21;1-16-10-12-17(13-11-16)6-3-4-7-18-8-5-9-19(14-18)15-20(21)22-2;1-3-4-15-21-20-10-6-9-19(16-20)8-5-7-18-13-11-17(2)12-14-18;1-14-3-6-16(7-4-14)8-9-17-10-12-19-18(13-17)11-5-15(2)20-19;1-13-6-8-15(9-7-13)10-11-16-4-3-5-17(12-16)14(2)18-19;1-2-11-9-5-3-4-8(6-9)7-10;1-3-9-6-4-8(2)5-7-9;6*1-4-5(2,3)6;1-3-4(2)5;;;;;;;;;;;;;;/h5-7,15-16H,8-14H2,1-4H3;2-3,11-14,17-18H,4-10,15-16H2,1H3;5,8-9,14,16-17H,3-4,6-7,10-13,15H2,1-2H3;6,9-10,16-18H,3-5,7-8,11-15H2,1-2H3;5,10-14,16H,3-4,6-9H2,1-2H3;3-5,12-13,15,19H,6-11H2,1-2H3;3-6,10H,2,7H2,1H3;8-9H,3-7H2,1-2H3;6*6H,4H2,1-3H3;4-5H,3H2,1-2H3;14*1H2/b;;;;;18-14+;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyAUXVOKKGRRPZTC-FYPMOICISA-N
XLogP37.80
TPSA584.25 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002964.82
LogP ≤ 537.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate?
The IUPAC name of butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate (CID 172944736) is butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate.
What is the SMILES notation for butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate?
The canonical SMILES for butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate is C/C(=N\O)c1cccc(CCC2CCC(C)CC2)c1.CC1CCC(CCc2ccc(N3CC=CCC3)cc2)CC1.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)(C)S.CCC(C)S.CCC1CCC(C)CC1.CCCCOc1cccc(CCCC2CCC(C)CC2)c1.CCOc1cccc(CO)c1.COC(=O)Cc1cccc(CCCCC2CCC(C)CC2)c1.COc1c(CCC2CCC(C)CC2)cccc1CC(=O)N(C)C.Cc1ccc2cc(CCC3CCC(C)CC3)ccc2n1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate?
The InChIKey is AUXVOKKGRRPZTC-FYPMOICISA-N. The full InChI is InChI=1S/C20H31NO2.C20H29N.C20H30O2.C20H32O.C19H25N.C17H25NO.C9H12O2.C9H18.6C5H12S.C4H10S.14H2O/c1-15-8-10-16(11-9-15)12-13-17-6-5-7-18(20(17)23-4)14-19(22)21(2)3;1-17-5-7-18(8-6-17)9-10-19-11-13-20(14-12-19)21-15-3-2-4-16-21;1-16-10-12-17(13-11-16)6-3-4-7-18-8-5-9-19(14-18)15-20(21)22-2;1-3-4-15-21-20-10-6-9-19(16-20)8-5-7-18-13-11-17(2)12-14-18;1-14-3-6-16(7-4-14)8-9-17-10-12-19-18(13-17)11-5-15(2)20-19;1-13-6-8-15(9-7-13)10-11-16-4-3-5-17(12-16)14(2)18-19;1-2-11-9-5-3-4-8(6-9)7-10;1-3-9-6-4-8(2)5-7-9;6*1-4-5(2,3)6;1-3-4(2)5;;;;;;;;;;;;;;/h5-7,15-16H,8-14H2,1-4H3;2-3,11-14,17-18H,4-10,15-16H2,1H3;5,8-9,14,16-17H,3-4,6-7,10-13,15H2,1-2H3;6,9-10,16-18H,3-5,7-8,11-15H2,1-2H3;5,10-14,16H,3-4,6-9H2,1-2H3;3-5,12-13,15,19H,6-11H2,1-2H3;3-6,10H,2,7H2,1H3;8-9H,3-7H2,1-2H3;6*6H,4H2,1-3H3;4-5H,3H2,1-2H3;14*1H2/b;;;;;18-14+;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate?
butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate has a molecular weight of 2964.82 g/mol, XLogP of 37.80, 43 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2-thiol;1-butoxy-3-[3-(4-methylcyclohexyl)propyl]benzene;(3-ethoxyphenyl)methanol;1-ethyl-4-methylcyclohexane;2-[2-methoxy-3-[2-(4-methylcyclohexyl)ethyl]phenyl]-N,N-dimethylacetamide;hexakis(2-methylbutane-2-thiol);1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-3,6-dihydro-2H-pyridine;(NE)-N-[1-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]ethylidene]hydroxylamine;methyl 2-[3-[4-(4-methylcyclohexyl)butyl]phenyl]acetate;2-methyl-6-[2-(4-methylcyclohexyl)ethyl]quinoline;tetradecahydrate is sourced from PubChem (CID 172944736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).