1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane

C30H54O2S — CID 143639276

IUPAC1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane
SMILESCC.CC.CC1(C)CC1.Cc1ccc(OCC2CCC(C3CCC(S)CC3)CC2)c(O)c1C
InChIInChI=1S/C21H32O2S.C5H10.2C2H6/c1-14-3-12-20(21(22)15(14)2)23-13-16-4-6-17(7-5-16)18-8-10-19(24)11-9-18;1-5(2)3-4-5;2*1-2/h3,12,16-19,22,24H,4-11,13H2,1-2H3;3-4H2,1-2H3;2*1-2H3
InChIKeyJYCHGPOPACDLFU-UHFFFAOYSA-N
MW478.83 g/mol
LogP9.54
Rot. Bonds4

About 1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane

1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane (PubChem CID 143639276) has the molecular formula C30H54O2S and a molecular weight of 478.83 g/mol. Its IUPAC name is 1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane.

Molecular Properties

Compound Name1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane
PubChem CID143639276
Molecular FormulaC30H54O2S
Molecular Weight478.83 g/mol
Exact Mass478.38
IUPAC Name1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane
SMILESCC.CC.CC1(C)CC1.Cc1ccc(OCC2CCC(C3CCC(S)CC3)CC2)c(O)c1C
InChIInChI=1S/C21H32O2S.C5H10.2C2H6/c1-14-3-12-20(21(22)15(14)2)23-13-16-4-6-17(7-5-16)18-8-10-19(24)11-9-18;1-5(2)3-4-5;2*1-2/h3,12,16-19,22,24H,4-11,13H2,1-2H3;3-4H2,1-2H3;2*1-2H3
InChIKeyJYCHGPOPACDLFU-UHFFFAOYSA-N
XLogP9.54
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane with MolForge

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Related Compounds

6-ethoxy-2,3-dimethylphenol
CID 119015224
4-[(2,3,4-trimethylphenoxy)methyl]piperidin-1-ide;yttrium(3+)
CID 21036652
2-[4-[(2,3-difluoro-4-methylphenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967271
1-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]cyclopropan-1-ol
CID 117336720
2,3-difluoro-1-methyl-4-[(4-methylcyclohexyl)methoxy]benzene;ethane
CID 145011796
2-(cyclopropylmethoxy)-1,4-dimethylbenzene
CID 160770501
2-(cyclopropylmethoxy)-4-fluoro-1-methylbenzene;propane
CID 162532018
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
4-[[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-phosphanylbenzene-1,3-diol
CID 143639288
2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-methylpyrrolidine
CID 117402832
1-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]cyclopropan-1-amine
CID 84794783
[3-(cyclopropylmethoxy)-4-methylphenyl]methanediol
CID 123665502

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane?
The IUPAC name of 1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane (CID 143639276) is 1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane.
What is the SMILES notation for 1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane?
The canonical SMILES for 1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane is CC.CC.CC1(C)CC1.Cc1ccc(OCC2CCC(C3CCC(S)CC3)CC2)c(O)c1C.
What is the InChIKey of 1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane?
The InChIKey is JYCHGPOPACDLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2S.C5H10.2C2H6/c1-14-3-12-20(21(22)15(14)2)23-13-16-4-6-17(7-5-16)18-8-10-19(24)11-9-18;1-5(2)3-4-5;2*1-2/h3,12,16-19,22,24H,4-11,13H2,1-2H3;3-4H2,1-2H3;2*1-2H3.
What are the key properties of 1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane?
1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane has a molecular weight of 478.83 g/mol, XLogP of 9.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclopropane;2,3-dimethyl-6-[[4-(4-sulfanylcyclohexyl)cyclohexyl]methoxy]phenol;ethane is sourced from PubChem (CID 143639276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).