1-(6-hydroxyhexylsulfanyl)propan-2-one

C9H18O2S — CID 162414386

IUPAC1-(6-hydroxyhexylsulfanyl)propan-2-one
SMILESCC(=O)CSCCCCCCO
InChIInChI=1S/C9H18O2S/c1-9(11)8-12-7-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKeyRJPWNPMDQRTCOW-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.86
Rot. Bonds8

About 1-(6-hydroxyhexylsulfanyl)propan-2-one

1-(6-hydroxyhexylsulfanyl)propan-2-one (PubChem CID 162414386) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-(6-hydroxyhexylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1-(6-hydroxyhexylsulfanyl)propan-2-one
PubChem CID162414386
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name1-(6-hydroxyhexylsulfanyl)propan-2-one
SMILESCC(=O)CSCCCCCCO
InChIInChI=1S/C9H18O2S/c1-9(11)8-12-7-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKeyRJPWNPMDQRTCOW-UHFFFAOYSA-N
XLogP1.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(6-hydroxyhexylsulfanyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxyhexylsulfanyl)propan-2-one?
The IUPAC name of 1-(6-hydroxyhexylsulfanyl)propan-2-one (CID 162414386) is 1-(6-hydroxyhexylsulfanyl)propan-2-one.
What is the SMILES notation for 1-(6-hydroxyhexylsulfanyl)propan-2-one?
The canonical SMILES for 1-(6-hydroxyhexylsulfanyl)propan-2-one is CC(=O)CSCCCCCCO.
What is the InChIKey of 1-(6-hydroxyhexylsulfanyl)propan-2-one?
The InChIKey is RJPWNPMDQRTCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-9(11)8-12-7-5-3-2-4-6-10/h10H,2-8H2,1H3.
What are the key properties of 1-(6-hydroxyhexylsulfanyl)propan-2-one?
1-(6-hydroxyhexylsulfanyl)propan-2-one has a molecular weight of 190.31 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxyhexylsulfanyl)propan-2-one is sourced from PubChem (CID 162414386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).