2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol

C12H24O4S — CID 19080618

IUPAC2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol
SMILESOCCSC(CO)C1(CO)CCC(CO)CC1
InChIInChI=1S/C12H24O4S/c13-5-6-17-11(8-15)12(9-16)3-1-10(7-14)2-4-12/h10-11,13-16H,1-9H2
InChIKeyKPUJTOUVQCIQRZ-UHFFFAOYSA-N
MW264.39 g/mol
LogP0.23
Rot. Bonds7

About 2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol

2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol (PubChem CID 19080618) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol.

Molecular Properties

Compound Name2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol
PubChem CID19080618
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC Name2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol
SMILESOCCSC(CO)C1(CO)CCC(CO)CC1
InChIInChI=1S/C12H24O4S/c13-5-6-17-11(8-15)12(9-16)3-1-10(7-14)2-4-12/h10-11,13-16H,1-9H2
InChIKeyKPUJTOUVQCIQRZ-UHFFFAOYSA-N
XLogP0.23
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol?
The IUPAC name of 2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol (CID 19080618) is 2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol.
What is the SMILES notation for 2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol?
The canonical SMILES for 2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol is OCCSC(CO)C1(CO)CCC(CO)CC1.
What is the InChIKey of 2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol?
The InChIKey is KPUJTOUVQCIQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S/c13-5-6-17-11(8-15)12(9-16)3-1-10(7-14)2-4-12/h10-11,13-16H,1-9H2.
What are the key properties of 2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol?
2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol has a molecular weight of 264.39 g/mol, XLogP of 0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-bis(hydroxymethyl)cyclohexyl]-2-(2-hydroxyethylsulfanyl)ethanol is sourced from PubChem (CID 19080618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).