3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol

C9H18OS — CID 54498857

IUPAC3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol
SMILESCC(C)(C)CCSC=CCO
InChIInChI=1S/C9H18OS/c1-9(2,3)5-8-11-7-4-6-10/h4,7,10H,5-6,8H2,1-3H3
InChIKeyYBAILVDJJPTPLG-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.66
Rot. Bonds4

About 3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol

3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol (PubChem CID 54498857) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol
PubChem CID54498857
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol
SMILESCC(C)(C)CCSC=CCO
InChIInChI=1S/C9H18OS/c1-9(2,3)5-8-11-7-4-6-10/h4,7,10H,5-6,8H2,1-3H3
InChIKeyYBAILVDJJPTPLG-UHFFFAOYSA-N
XLogP2.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol 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 3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol?
The IUPAC name of 3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol (CID 54498857) is 3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol.
What is the SMILES notation for 3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol?
The canonical SMILES for 3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol is CC(C)(C)CCSC=CCO.
What is the InChIKey of 3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol?
The InChIKey is YBAILVDJJPTPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-9(2,3)5-8-11-7-4-6-10/h4,7,10H,5-6,8H2,1-3H3.
What are the key properties of 3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol?
3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol has a molecular weight of 174.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutylsulfanyl)prop-2-en-1-ol is sourced from PubChem (CID 54498857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).