3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol

C12H14O2S2 — CID 169487377

IUPAC3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol
SMILESCC(C)S(=O)(=O)c1cccc(C#CCS)c1
InChIInChI=1S/C12H14O2S2/c1-10(2)16(13,14)12-7-3-5-11(9-12)6-4-8-15/h3,5,7,9-10,15H,8H2,1-2H3
InChIKeyFQZXFZLZDSOWMC-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.15
Rot. Bonds2

About 3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol

3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol (PubChem CID 169487377) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol
PubChem CID169487377
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Name3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol
SMILESCC(C)S(=O)(=O)c1cccc(C#CCS)c1
InChIInChI=1S/C12H14O2S2/c1-10(2)16(13,14)12-7-3-5-11(9-12)6-4-8-15/h3,5,7,9-10,15H,8H2,1-2H3
InChIKeyFQZXFZLZDSOWMC-UHFFFAOYSA-N
XLogP2.15
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.15
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-methylsulfonylphenyl)prop-2-yne-1-thiol
CID 169486779
N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine
CID 170465135
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
3-(3-phenylphenyl)prop-2-yne-1-thiol
CID 169487323
1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
CID 12763283
3-[3-(methylamino)phenyl]prop-2-yne-1-thiol
CID 169486262
3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455982
9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461580
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
3-propan-2-ylsulfonylphenol
CID 23588863
1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene
CID 83926978
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382

Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol (CID 169487377) is 3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol is CC(C)S(=O)(=O)c1cccc(C#CCS)c1.
What is the InChIKey of 3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol?
The InChIKey is FQZXFZLZDSOWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c1-10(2)16(13,14)12-7-3-5-11(9-12)6-4-8-15/h3,5,7,9-10,15H,8H2,1-2H3.
What are the key properties of 3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol?
3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol has a molecular weight of 254.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169487377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).