[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol

C12H17ClOS — CID 107762259

IUPAC[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol
SMILESCC(C)CCSc1ccc(CO)cc1Cl
InChIInChI=1S/C12H17ClOS/c1-9(2)5-6-15-12-4-3-10(8-14)7-11(12)13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyVRRGYVBSXDCGOB-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.97
Rot. Bonds5

About [3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol

[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol (PubChem CID 107762259) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is [3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol
PubChem CID107762259
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol
SMILESCC(C)CCSc1ccc(CO)cc1Cl
InChIInChI=1S/C12H17ClOS/c1-9(2)5-6-15-12-4-3-10(8-14)7-11(12)13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyVRRGYVBSXDCGOB-UHFFFAOYSA-N
XLogP3.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol?
The IUPAC name of [3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol (CID 107762259) is [3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol.
What is the SMILES notation for [3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol?
The canonical SMILES for [3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol is CC(C)CCSc1ccc(CO)cc1Cl.
What is the InChIKey of [3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol?
The InChIKey is VRRGYVBSXDCGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-9(2)5-6-15-12-4-3-10(8-14)7-11(12)13/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of [3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol?
[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol has a molecular weight of 244.79 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol is sourced from PubChem (CID 107762259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).