1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol

C11H22O2S — CID 66105991

IUPAC1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol
SMILESCC(CO)CSCC1(O)CCCCC1
InChIInChI=1S/C11H22O2S/c1-10(7-12)8-14-9-11(13)5-3-2-4-6-11/h10,12-13H,2-9H2,1H3
InChIKeyPKZYXBDNHJNJBY-UHFFFAOYSA-N
MW218.36 g/mol
LogP2.04
Rot. Bonds5

About 1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol

1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol (PubChem CID 66105991) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol
PubChem CID66105991
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol
SMILESCC(CO)CSCC1(O)CCCCC1
InChIInChI=1S/C11H22O2S/c1-10(7-12)8-14-9-11(13)5-3-2-4-6-11/h10,12-13H,2-9H2,1H3
InChIKeyPKZYXBDNHJNJBY-UHFFFAOYSA-N
XLogP2.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol?
The IUPAC name of 1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol (CID 66105991) is 1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol is CC(CO)CSCC1(O)CCCCC1.
What is the InChIKey of 1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol?
The InChIKey is PKZYXBDNHJNJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-10(7-12)8-14-9-11(13)5-3-2-4-6-11/h10,12-13H,2-9H2,1H3.
What are the key properties of 1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol?
1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol has a molecular weight of 218.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 66105991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).