1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol

C18H27ClOS — CID 66153723

IUPAC1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol
SMILESCC(C)(C)C1CCC(C(O)CSc2ccccc2Cl)CC1
InChIInChI=1S/C18H27ClOS/c1-18(2,3)14-10-8-13(9-11-14)16(20)12-21-17-7-5-4-6-15(17)19/h4-7,13-14,16,20H,8-12H2,1-3H3
InChIKeyDOJKTUJBEORMAY-UHFFFAOYSA-N
MW326.93 g/mol
LogP5.65
Rot. Bonds4

About 1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol

1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol (PubChem CID 66153723) has the molecular formula C18H27ClOS and a molecular weight of 326.93 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol
PubChem CID66153723
Molecular FormulaC18H27ClOS
Molecular Weight326.93 g/mol
Exact Mass326.15
IUPAC Name1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol
SMILESCC(C)(C)C1CCC(C(O)CSc2ccccc2Cl)CC1
InChIInChI=1S/C18H27ClOS/c1-18(2,3)14-10-8-13(9-11-14)16(20)12-21-17-7-5-4-6-15(17)19/h4-7,13-14,16,20H,8-12H2,1-3H3
InChIKeyDOJKTUJBEORMAY-UHFFFAOYSA-N
XLogP5.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.93
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chlorophenyl)sulfanyl-1-cyclobutylethanol
CID 66153726
2-(2-chlorophenyl)sulfanyl-1-(4,4-dimethylcyclohexyl)ethanol
CID 66154112
2-(2-chlorophenyl)sulfanyl-1-(3-ethylcyclohexyl)ethanol
CID 66153922
3-(2-chlorophenyl)sulfanyl-1-cyclopropyl-1-ethoxypropan-2-ol
CID 116732119
2-(2-chlorophenyl)sulfanyl-1-(thiolan-2-yl)ethanol
CID 80636553
3-(2-chlorophenyl)sulfanylpropane-1,2-diol
CID 78912037
1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol
CID 116779676
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol
CID 114212099
1-(4-tert-butylcyclohexyl)-4-phenylbutan-1-ol
CID 65401121
2-amino-3-(2-chlorophenyl)sulfanyl-2-cyclopropylpropan-1-ol
CID 64807826
3-(2-chlorophenyl)sulfanyl-2-(cyclopropylamino)propan-1-ol
CID 64806375
[1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)ethyl]hydrazine
CID 105232724

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol?
The IUPAC name of 1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol (CID 66153723) is 1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol is CC(C)(C)C1CCC(C(O)CSc2ccccc2Cl)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol?
The InChIKey is DOJKTUJBEORMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClOS/c1-18(2,3)14-10-8-13(9-11-14)16(20)12-21-17-7-5-4-6-15(17)19/h4-7,13-14,16,20H,8-12H2,1-3H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol?
1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol has a molecular weight of 326.93 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol is sourced from PubChem (CID 66153723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).