2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol

C8H16OS — CID 87784881

IUPAC2,2-dimethyl-3-prop-2-enylsulfanylpropan-1-ol
SMILESCC(C)(CO)CSCC=C
InChIInChI=1S/C8H16OS/c1-4-5-10-7-8(2,3)6-9/h4,9H,1,5-7H2,2-3H3
InChIKeyFDOJBPKYVWTIBO-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.00
Rot. Bonds5

About 2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol

2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol (PubChem CID 87784881) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-prop-2-enylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol
PubChem CID87784881
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name2,2-dimethyl-3-prop-2-enylsulfanylpropan-1-ol
SMILESCC(C)(CO)CSCC=C
InChIInChI=1S/C8H16OS/c1-4-5-10-7-8(2,3)6-9/h4,9H,1,5-7H2,2-3H3
InChIKeyFDOJBPKYVWTIBO-UHFFFAOYSA-N
XLogP2.00
TPSA45.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity99

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.00
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 2,2-Dimethyl-3-prop-2-enylsulfanylpropan-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 2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol?
The IUPAC name of 2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol (CID 87784881) is 2,2-dimethyl-3-prop-2-enylsulfanylpropan-1-ol.
What is the SMILES notation for 2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol?
The canonical SMILES for 2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol is CC(C)(CO)CSCC=C.
What is the InChIKey of 2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol?
The InChIKey is FDOJBPKYVWTIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-4-5-10-7-8(2,3)6-9/h4,9H,1,5-7H2,2-3H3.
What are the key properties of 2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol?
2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol has a molecular weight of 160.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-Dimethyl-3-prop-2-enylsulfanylpropan-1-ol is sourced from PubChem (CID 87784881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).