(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

C14H12O2S2 — CID 6934129

IUPAC(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C[C@@H](Sc2ccccc2)c2ccccc21
InChIInChI=1S/C14H12O2S2/c15-18(16)10-13(12-8-4-5-9-14(12)18)17-11-6-2-1-3-7-11/h1-9,13H,10H2/t13-/m1/s1
InChIKeyCJESFSPZKFOYSZ-CYBMUJFWSA-N
MW276.38 g/mol
LogP3.31
Rot. Bonds2

About (3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 6934129) has the molecular formula C14H12O2S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID6934129
Molecular FormulaC14H12O2S2
Molecular Weight276.38 g/mol
Exact Mass276.03
IUPAC Name(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C[C@@H](Sc2ccccc2)c2ccccc21
InChIInChI=1S/C14H12O2S2/c15-18(16)10-13(12-8-4-5-9-14(12)18)17-11-6-2-1-3-7-11/h1-9,13H,10H2/t13-/m1/s1
InChIKeyCJESFSPZKFOYSZ-CYBMUJFWSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline
CID 43638510
(3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934120
3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 46912205
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid
CID 81223594
6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092366
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline
CID 43638584
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]pyridin-3-amine
CID 43638522
5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092328
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline
CID 79836522
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65441298
tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate
CID 22092542

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of (3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 6934129) is (3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for (3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for (3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)C[C@@H](Sc2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is CJESFSPZKFOYSZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H12O2S2/c15-18(16)10-13(12-8-4-5-9-14(12)18)17-11-6-2-1-3-7-11/h1-9,13H,10H2/t13-/m1/s1.
What are the key properties of (3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 276.38 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 6934129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).