4-(3-methylsulfonylphenyl)but-3-ene-1-thiol

C11H14O2S2 — CID 170478553

IUPAC4-(3-methylsulfonylphenyl)but-3-ene-1-thiol
SMILESCS(=O)(=O)c1cccc(C=CCCS)c1
InChIInChI=1S/C11H14O2S2/c1-15(12,13)11-7-4-6-10(9-11)5-2-3-8-14/h2,4-7,9,14H,3,8H2,1H3
InChIKeyWOZQIZQQLVDRKT-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.42
Rot. Bonds4

About 4-(3-methylsulfonylphenyl)but-3-ene-1-thiol

4-(3-methylsulfonylphenyl)but-3-ene-1-thiol (PubChem CID 170478553) has the molecular formula C11H14O2S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)but-3-ene-1-thiol
PubChem CID170478553
Molecular FormulaC11H14O2S2
Molecular Weight242.36 g/mol
Exact Mass242.04
IUPAC Name4-(3-methylsulfonylphenyl)but-3-ene-1-thiol
SMILESCS(=O)(=O)c1cccc(C=CCCS)c1
InChIInChI=1S/C11H14O2S2/c1-15(12,13)11-7-4-6-10(9-11)5-2-3-8-14/h2,4-7,9,14H,3,8H2,1H3
InChIKeyWOZQIZQQLVDRKT-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diiodomethyl p-tolyl sulfone
CID 62738
(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
S-Methyl 4-methylbenzenesulfonothioate
CID 78672
Benzothiophene 1,1-dioxide
CID 69997
alpha-(Methylsulphonyl)toluene
CID 76562
Sulfone, allyl p-tolyl
CID 96276
Benzene, 1-methyl-3-(methylthio)-
CID 21005
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(3-methylsulfonylphenyl)but-3-ene-1-thiol (CID 170478553) is 4-(3-methylsulfonylphenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(3-methylsulfonylphenyl)but-3-ene-1-thiol is CS(=O)(=O)c1cccc(C=CCCS)c1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)but-3-ene-1-thiol?
The InChIKey is WOZQIZQQLVDRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S2/c1-15(12,13)11-7-4-6-10(9-11)5-2-3-8-14/h2,4-7,9,14H,3,8H2,1H3.
What are the key properties of 4-(3-methylsulfonylphenyl)but-3-ene-1-thiol?
4-(3-methylsulfonylphenyl)but-3-ene-1-thiol has a molecular weight of 242.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).