2-(hydroxymethyl)-4-propyl-6-sulfanylphenol

C10H14O2S — CID 71319399

IUPAC2-(hydroxymethyl)-4-propyl-6-sulfanylphenol
SMILESCCCc1cc(S)c(O)c(CO)c1
InChIInChI=1S/C10H14O2S/c1-2-3-7-4-8(6-11)10(12)9(13)5-7/h4-5,11-13H,2-3,6H2,1H3
InChIKeyZNAJBXHTYIBHBQ-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.13
Rot. Bonds3

About 2-(hydroxymethyl)-4-propyl-6-sulfanylphenol

2-(hydroxymethyl)-4-propyl-6-sulfanylphenol (PubChem CID 71319399) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-propyl-6-sulfanylphenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-propyl-6-sulfanylphenol
PubChem CID71319399
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name2-(hydroxymethyl)-4-propyl-6-sulfanylphenol
SMILESCCCc1cc(S)c(O)c(CO)c1
InChIInChI=1S/C10H14O2S/c1-2-3-7-4-8(6-11)10(12)9(13)5-7/h4-5,11-13H,2-3,6H2,1H3
InChIKeyZNAJBXHTYIBHBQ-UHFFFAOYSA-N
XLogP2.13
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)-4-propyl-6-sulfanylphenol?
The IUPAC name of 2-(hydroxymethyl)-4-propyl-6-sulfanylphenol (CID 71319399) is 2-(hydroxymethyl)-4-propyl-6-sulfanylphenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-propyl-6-sulfanylphenol?
The canonical SMILES for 2-(hydroxymethyl)-4-propyl-6-sulfanylphenol is CCCc1cc(S)c(O)c(CO)c1.
What is the InChIKey of 2-(hydroxymethyl)-4-propyl-6-sulfanylphenol?
The InChIKey is ZNAJBXHTYIBHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-2-3-7-4-8(6-11)10(12)9(13)5-7/h4-5,11-13H,2-3,6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-4-propyl-6-sulfanylphenol?
2-(hydroxymethyl)-4-propyl-6-sulfanylphenol has a molecular weight of 198.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-propyl-6-sulfanylphenol is sourced from PubChem (CID 71319399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).