[3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol

C11H16OS — CID 176584339

IUPAC[3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol
SMILESCC(C)c1cc(CO)ccc1CS
InChIInChI=1S/C11H16OS/c1-8(2)11-5-9(6-12)3-4-10(11)7-13/h3-5,8,12-13H,6-7H2,1-2H3
InChIKeyJTPCMYMLZDPWKG-UHFFFAOYSA-N
MW196.31 g/mol
LogP2.73
Rot. Bonds3

About [3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol

[3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol (PubChem CID 176584339) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is [3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol
PubChem CID176584339
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name[3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol
SMILESCC(C)c1cc(CO)ccc1CS
InChIInChI=1S/C11H16OS/c1-8(2)11-5-9(6-12)3-4-10(11)7-13/h3-5,8,12-13H,6-7H2,1-2H3
InChIKeyJTPCMYMLZDPWKG-UHFFFAOYSA-N
XLogP2.73
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 52.73
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 [3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol?
The IUPAC name of [3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol (CID 176584339) is [3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol.
What is the SMILES notation for [3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol?
The canonical SMILES for [3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol is CC(C)c1cc(CO)ccc1CS.
What is the InChIKey of [3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol?
The InChIKey is JTPCMYMLZDPWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-8(2)11-5-9(6-12)3-4-10(11)7-13/h3-5,8,12-13H,6-7H2,1-2H3.
What are the key properties of [3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol?
[3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol has a molecular weight of 196.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propan-2-yl-4-(sulfanylmethyl)phenyl]methanol is sourced from PubChem (CID 176584339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).