1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol

C16H23FOS — CID 66070971

IUPAC1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol
SMILESCC1CCC(C(O)CSc2ccc(F)cc2)CC1C
InChIInChI=1S/C16H23FOS/c1-11-3-4-13(9-12(11)2)16(18)10-19-15-7-5-14(17)6-8-15/h5-8,11-13,16,18H,3-4,9-10H2,1-2H3
InChIKeySLRKIGRCNXKMOI-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.35
Rot. Bonds4

About 1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol

1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol (PubChem CID 66070971) has the molecular formula C16H23FOS and a molecular weight of 282.42 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol
PubChem CID66070971
Molecular FormulaC16H23FOS
Molecular Weight282.42 g/mol
Exact Mass282.15
IUPAC Name1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol
SMILESCC1CCC(C(O)CSc2ccc(F)cc2)CC1C
InChIInChI=1S/C16H23FOS/c1-11-3-4-13(9-12(11)2)16(18)10-19-15-7-5-14(17)6-8-15/h5-8,11-13,16,18H,3-4,9-10H2,1-2H3
InChIKeySLRKIGRCNXKMOI-UHFFFAOYSA-N
XLogP4.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol (CID 66070971) is 1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol is CC1CCC(C(O)CSc2ccc(F)cc2)CC1C.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol?
The InChIKey is SLRKIGRCNXKMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FOS/c1-11-3-4-13(9-12(11)2)16(18)10-19-15-7-5-14(17)6-8-15/h5-8,11-13,16,18H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol?
1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol has a molecular weight of 282.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol is sourced from PubChem (CID 66070971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).