4,4-dimethylpent-2-yne-1-thiol

C7H12S — CID 57065051

IUPAC4,4-dimethylpent-2-yne-1-thiol
SMILESCC(C)(C)C#CCS
InChIInChI=1S/C7H12S/c1-7(2,3)5-4-6-8/h8H,6H2,1-3H3
InChIKeyOBYPUOCQWCBKDJ-UHFFFAOYSA-N
MW128.24 g/mol
LogP1.97
Rot. Bonds

About 4,4-dimethylpent-2-yne-1-thiol

4,4-dimethylpent-2-yne-1-thiol (PubChem CID 57065051) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 4,4-dimethylpent-2-yne-1-thiol.

Molecular Properties

Compound Name4,4-dimethylpent-2-yne-1-thiol
PubChem CID57065051
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name4,4-dimethylpent-2-yne-1-thiol
SMILESCC(C)(C)C#CCS
InChIInChI=1S/C7H12S/c1-7(2,3)5-4-6-8/h8H,6H2,1-3H3
InChIKeyOBYPUOCQWCBKDJ-UHFFFAOYSA-N
XLogP1.97
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4-dimethylpent-2-yne-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

Related Compounds

4,4-dimethylpent-2-ynylsilane
CID 174378257
4,4-dimethylpent-2-yn-1-amine
CID 55281321
but-2-yne-1,4-dithiol;zinc
CID 175489161
4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile
CID 158218552
8-bromo-2,2-dimethyloct-3-yne
CID 54313482
3,6,6-trimethylhept-4-yn-3-ol
CID 59856304
7,7-dimethyloct-5-yn-3-ol
CID 12794181
5,5-dimethyl-1-propoxyhex-3-yne
CID 123574561
7,7-dimethyloct-5-ynoic acid
CID 126973766
2,6,6-trimethylhept-4-ynoic acid
CID 21307528
1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one
CID 102078776
N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine
CID 114190489

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-2-yne-1-thiol?
The IUPAC name of 4,4-dimethylpent-2-yne-1-thiol (CID 57065051) is 4,4-dimethylpent-2-yne-1-thiol.
What is the SMILES notation for 4,4-dimethylpent-2-yne-1-thiol?
The canonical SMILES for 4,4-dimethylpent-2-yne-1-thiol is CC(C)(C)C#CCS.
What is the InChIKey of 4,4-dimethylpent-2-yne-1-thiol?
The InChIKey is OBYPUOCQWCBKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-7(2,3)5-4-6-8/h8H,6H2,1-3H3.
What are the key properties of 4,4-dimethylpent-2-yne-1-thiol?
4,4-dimethylpent-2-yne-1-thiol has a molecular weight of 128.24 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-2-yne-1-thiol is sourced from PubChem (CID 57065051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).