2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol

C9H18OS — CID 66102879

IUPAC2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol
SMILESCC(C)=CCSCC(C)CO
InChIInChI=1S/C9H18OS/c1-8(2)4-5-11-7-9(3)6-10/h4,9-10H,5-7H2,1-3H3
InChIKeyZWXFFNOYUDADQK-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.31
Rot. Bonds5

About 2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol

2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol (PubChem CID 66102879) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol
PubChem CID66102879
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol
SMILESCC(C)=CCSCC(C)CO
InChIInChI=1S/C9H18OS/c1-8(2)4-5-11-7-9(3)6-10/h4,9-10H,5-7H2,1-3H3
InChIKeyZWXFFNOYUDADQK-UHFFFAOYSA-N
XLogP2.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-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 2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol?
The IUPAC name of 2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol (CID 66102879) is 2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol?
The canonical SMILES for 2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol is CC(C)=CCSCC(C)CO.
What is the InChIKey of 2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol?
The InChIKey is ZWXFFNOYUDADQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-8(2)4-5-11-7-9(3)6-10/h4,9-10H,5-7H2,1-3H3.
What are the key properties of 2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol?
2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol has a molecular weight of 174.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylbut-2-enylsulfanyl)propan-1-ol is sourced from PubChem (CID 66102879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).