3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol

C10H10O2S2 — CID 169486779

IUPAC3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol
SMILESCS(=O)(=O)c1cccc(C#CCS)c1
InChIInChI=1S/C10H10O2S2/c1-14(11,12)10-6-2-4-9(8-10)5-3-7-13/h2,4,6,8,13H,7H2,1H3
InChIKeyWCEVKVZGVQDYJV-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.37
Rot. Bonds1

About 3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol

3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol (PubChem CID 169486779) has the molecular formula C10H10O2S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol
PubChem CID169486779
Molecular FormulaC10H10O2S2
Molecular Weight226.32 g/mol
Exact Mass226.01
IUPAC Name3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol
SMILESCS(=O)(=O)c1cccc(C#CCS)c1
InChIInChI=1S/C10H10O2S2/c1-14(11,12)10-6-2-4-9(8-10)5-3-7-13/h2,4,6,8,13H,7H2,1H3
InChIKeyWCEVKVZGVQDYJV-UHFFFAOYSA-N
XLogP1.37
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol
CID 169487377
4-(3-methylsulfonylphenyl)but-3-ynenitrile
CID 170475041
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
3-[3-(methylamino)phenyl]prop-2-yne-1-thiol
CID 169486262
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
3-(3-phenylphenyl)prop-2-yne-1-thiol
CID 169487323
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
3-pent-1-ynylbenzenesulfonamide
CID 166976243
[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148
3-[4-(methylamino)but-1-ynyl]benzenesulfonamide
CID 170464710
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
3-(3-sulfanylprop-1-ynyl)benzohydrazide
CID 169486919

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol (CID 169486779) is 3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol is CS(=O)(=O)c1cccc(C#CCS)c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol?
The InChIKey is WCEVKVZGVQDYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S2/c1-14(11,12)10-6-2-4-9(8-10)5-3-7-13/h2,4,6,8,13H,7H2,1H3.
What are the key properties of 3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol?
3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol has a molecular weight of 226.32 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).