2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol

C19H32F2OS — CID 138567306

IUPAC2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol
SMILESOC1CCC(C2CCC(CC3CCC(S)CC3)CC2)C(F)C1F
InChIInChI=1S/C19H32F2OS/c20-18-16(9-10-17(22)19(18)21)14-5-1-12(2-6-14)11-13-3-7-15(23)8-4-13/h12-19,22-23H,1-11H2
InChIKeyXAYVGTVIMKYZPI-UHFFFAOYSA-N
MW346.53 g/mol
LogP5.12
Rot. Bonds3

About 2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol

2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol (PubChem CID 138567306) has the molecular formula C19H32F2OS and a molecular weight of 346.53 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol
PubChem CID138567306
Molecular FormulaC19H32F2OS
Molecular Weight346.53 g/mol
Exact Mass346.21
IUPAC Name2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol
SMILESOC1CCC(C2CCC(CC3CCC(S)CC3)CC2)C(F)C1F
InChIInChI=1S/C19H32F2OS/c20-18-16(9-10-17(22)19(18)21)14-5-1-12(2-6-14)11-13-3-7-15(23)8-4-13/h12-19,22-23H,1-11H2
InChIKeyXAYVGTVIMKYZPI-UHFFFAOYSA-N
XLogP5.12
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol?
The IUPAC name of 2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol (CID 138567306) is 2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol.
What is the SMILES notation for 2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol?
The canonical SMILES for 2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol is OC1CCC(C2CCC(CC3CCC(S)CC3)CC2)C(F)C1F.
What is the InChIKey of 2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol?
The InChIKey is XAYVGTVIMKYZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2OS/c20-18-16(9-10-17(22)19(18)21)14-5-1-12(2-6-14)11-13-3-7-15(23)8-4-13/h12-19,22-23H,1-11H2.
What are the key properties of 2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol?
2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol has a molecular weight of 346.53 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-[(4-sulfanylcyclohexyl)methyl]cyclohexyl]cyclohexan-1-ol is sourced from PubChem (CID 138567306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).