3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide

C11H12O2S2 — CID 13380169

IUPAC3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1=C(Sc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C11H12O2S2/c1-9-7-15(12,13)8-11(9)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyLDTIRTPCHCKLRL-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.48
Rot. Bonds2

About 3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide

3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 13380169) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID13380169
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Name3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1=C(Sc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C11H12O2S2/c1-9-7-15(12,13)8-11(9)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyLDTIRTPCHCKLRL-UHFFFAOYSA-N
XLogP2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)-trimethylsilane
CID 11011979
4-methyl-3-phenylsulfanyl-5,5-bis(prop-2-enyl)-2H-thiophene 1,1-dioxide
CID 6426079
(4-methyl-2-phenylsulfanylcyclopenten-1-yl)sulfanylbenzene
CID 24977178
1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene
CID 10377541
CID 66690055
CID 66690055
methoxymethane;phenylsulfanylbenzene
CID 175087336
(1R,5R)-2,5-dimethyl-3-phenylsulfanylcyclopent-2-en-1-ol
CID 131843099
(3R)-1,1-dioxo-4-phenylsulfanyl-2,3-dihydrothiophen-3-ol
CID 124630526
1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane
CID 158378208
ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172960304
acetonitrile;phenylsulfanylbenzene
CID 175483964
phenylsulfanylbenzene;urea
CID 161199097

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide (CID 13380169) is 3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide is CC1=C(Sc2ccccc2)CS(=O)(=O)C1.
What is the InChIKey of 3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is LDTIRTPCHCKLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c1-9-7-15(12,13)8-11(9)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide?
3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 240.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 13380169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).