(3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane

C110H166N3O10PS6 — CID 159520764

IUPAC(3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane
SMILESCC(C)(C)OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCCC/C=C/C(=O)OC(C)(C)C.CCCCC=O.CCCC[C@@H](CC(=O)O)N(Cc1ccccc1)[C@@H](C)c1ccccc1.CCCC[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.CCC[C@H](N)CCO.C[C@H](CCc1ccccc1)c1ccccc1.S.S.S.S.S.S
InChIInChI=1S/C26H37NO2.C24H25O2P.C22H29NO2.C16H18.C11H20O2.C6H15NO.C5H10O.6H2S/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-3-4-15-21(16-22(24)25)23(17-19-11-7-5-8-12-19)18(2)20-13-9-6-10-14-20;1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15;1-5-6-7-8-9-10(12)13-11(2,3)4;1-2-3-6(7)4-5-8;1-2-3-4-5-6;;;;;;/h8-17,21,24H,6-7,18-20H2,1-5H3;4-19H,1-3H3;5-14,18,21H,3-4,15-17H2,1-2H3,(H,24,25);2-11,14H,12-13H2,1H3;8-9H,5-7H2,1-4H3;6,8H,2-5,7H2,1H3;5H,2-4H2,1H3;6*1H2/b;;;;9-8+;;;;;;;;/t21-,24-;;18-,21-;14-;;6-;;;;;;;/m0.01.0......./s1
InChIKeyMBTODRRBKVIEKC-ULRFOREDSA-N
MW1913.92 g/mol
LogP25.99
Rot. Bonds39

About (3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane

(3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane (PubChem CID 159520764) has the molecular formula C110H166N3O10PS6 and a molecular weight of 1913.92 g/mol. Its IUPAC name is (3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane.

Molecular Properties

Compound Name(3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane
PubChem CID159520764
Molecular FormulaC110H166N3O10PS6
Molecular Weight1913.92 g/mol
Exact Mass1912.06
IUPAC Name(3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane
SMILESCC(C)(C)OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCCC/C=C/C(=O)OC(C)(C)C.CCCCC=O.CCCC[C@@H](CC(=O)O)N(Cc1ccccc1)[C@@H](C)c1ccccc1.CCCC[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.CCC[C@H](N)CCO.C[C@H](CCc1ccccc1)c1ccccc1.S.S.S.S.S.S
InChIInChI=1S/C26H37NO2.C24H25O2P.C22H29NO2.C16H18.C11H20O2.C6H15NO.C5H10O.6H2S/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-3-4-15-21(16-22(24)25)23(17-19-11-7-5-8-12-19)18(2)20-13-9-6-10-14-20;1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15;1-5-6-7-8-9-10(12)13-11(2,3)4;1-2-3-6(7)4-5-8;1-2-3-4-5-6;;;;;;/h8-17,21,24H,6-7,18-20H2,1-5H3;4-19H,1-3H3;5-14,18,21H,3-4,15-17H2,1-2H3,(H,24,25);2-11,14H,12-13H2,1H3;8-9H,5-7H2,1-4H3;6,8H,2-5,7H2,1H3;5H,2-4H2,1H3;6*1H2/b;;;;9-8+;;;;;;;;/t21-,24-;;18-,21-;14-;;6-;;;;;;;/m0.01.0......./s1
InChIKeyMBTODRRBKVIEKC-ULRFOREDSA-N
XLogP25.99
TPSA186.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.92
LogP ≤ 525.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane 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 (3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane?
The IUPAC name of (3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane (CID 159520764) is (3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane.
What is the SMILES notation for (3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane?
The canonical SMILES for (3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane is CC(C)(C)OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCCC/C=C/C(=O)OC(C)(C)C.CCCCC=O.CCCC[C@@H](CC(=O)O)N(Cc1ccccc1)[C@@H](C)c1ccccc1.CCCC[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.CCC[C@H](N)CCO.C[C@H](CCc1ccccc1)c1ccccc1.S.S.S.S.S.S.
What is the InChIKey of (3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane?
The InChIKey is MBTODRRBKVIEKC-ULRFOREDSA-N. The full InChI is InChI=1S/C26H37NO2.C24H25O2P.C22H29NO2.C16H18.C11H20O2.C6H15NO.C5H10O.6H2S/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-3-4-15-21(16-22(24)25)23(17-19-11-7-5-8-12-19)18(2)20-13-9-6-10-14-20;1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15;1-5-6-7-8-9-10(12)13-11(2,3)4;1-2-3-6(7)4-5-8;1-2-3-4-5-6;;;;;;/h8-17,21,24H,6-7,18-20H2,1-5H3;4-19H,1-3H3;5-14,18,21H,3-4,15-17H2,1-2H3,(H,24,25);2-11,14H,12-13H2,1H3;8-9H,5-7H2,1-4H3;6,8H,2-5,7H2,1H3;5H,2-4H2,1H3;6*1H2/b;;;;9-8+;;;;;;;;/t21-,24-;;18-,21-;14-;;6-;;;;;;;/m0.01.0......./s1.
What are the key properties of (3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane?
(3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane has a molecular weight of 1913.92 g/mol, XLogP of 25.99, 39 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane is sourced from PubChem (CID 159520764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).