4,4-dimethyl-3-methylidenepentane-1-thiol

C8H16S — CID 15046970

IUPAC4,4-dimethyl-3-methylidenepentane-1-thiol
SMILESC=C(CCS)C(C)(C)C
InChIInChI=1S/C8H16S/c1-7(5-6-9)8(2,3)4/h9H,1,5-6H2,2-4H3
InChIKeyPDASYCLPIVPBIX-UHFFFAOYSA-N
MW144.28 g/mol
LogP2.91
Rot. Bonds2

About 4,4-dimethyl-3-methylidenepentane-1-thiol

4,4-dimethyl-3-methylidenepentane-1-thiol (PubChem CID 15046970) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is 4,4-dimethyl-3-methylidenepentane-1-thiol.

Molecular Properties

Compound Name4,4-dimethyl-3-methylidenepentane-1-thiol
PubChem CID15046970
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name4,4-dimethyl-3-methylidenepentane-1-thiol
SMILESC=C(CCS)C(C)(C)C
InChIInChI=1S/C8H16S/c1-7(5-6-9)8(2,3)4/h9H,1,5-6H2,2-4H3
InChIKeyPDASYCLPIVPBIX-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-3-methylidenepentane-1-thiol 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 4,4-dimethyl-3-methylidenepentane-1-thiol?
The IUPAC name of 4,4-dimethyl-3-methylidenepentane-1-thiol (CID 15046970) is 4,4-dimethyl-3-methylidenepentane-1-thiol.
What is the SMILES notation for 4,4-dimethyl-3-methylidenepentane-1-thiol?
The canonical SMILES for 4,4-dimethyl-3-methylidenepentane-1-thiol is C=C(CCS)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-3-methylidenepentane-1-thiol?
The InChIKey is PDASYCLPIVPBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-7(5-6-9)8(2,3)4/h9H,1,5-6H2,2-4H3.
What are the key properties of 4,4-dimethyl-3-methylidenepentane-1-thiol?
4,4-dimethyl-3-methylidenepentane-1-thiol has a molecular weight of 144.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-methylidenepentane-1-thiol is sourced from PubChem (CID 15046970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).