2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine

C16H15NOS3 — CID 94133848

IUPAC2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine
SMILESO=[S@@](CCSC1=Nc2ccccc2CS1)c1ccccc1
InChIInChI=1S/C16H15NOS3/c18-21(14-7-2-1-3-8-14)11-10-19-16-17-15-9-5-4-6-13(15)12-20-16/h1-9H,10-12H2/t21-/m0/s1
InChIKeyLSBWGMOUBSSEFE-NRFANRHFSA-N
MW333.50 g/mol
LogP4.46
Rot. Bonds4

About 2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine

2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine (PubChem CID 94133848) has the molecular formula C16H15NOS3 and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine.

Molecular Properties

Compound Name2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine
PubChem CID94133848
Molecular FormulaC16H15NOS3
Molecular Weight333.50 g/mol
Exact Mass333.03
IUPAC Name2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine
SMILESO=[S@@](CCSC1=Nc2ccccc2CS1)c1ccccc1
InChIInChI=1S/C16H15NOS3/c18-21(14-7-2-1-3-8-14)11-10-19-16-17-15-9-5-4-6-13(15)12-20-16/h1-9H,10-12H2/t21-/m0/s1
InChIKeyLSBWGMOUBSSEFE-NRFANRHFSA-N
XLogP4.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine
CID 71562817
2-[(Benzenesulfonyl)methyl]aniline
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CID 11771502
4-(Benzyl-sulfonyl) phenylisothiocyanate
CID 129693651
1-Fluoroethyl-(2-methylphenyl)imino-oxo-phenyl-lambda6-sulfane
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Benzenamine, N-(4-phenyl-1,3-dithiol-2-ylidene)-
CID 45034962
3-benzylsulfanyl-2H-1,4-benzothiazine
CID 10635857
2,3-Bi(2-methylphenylimino)-1,4-dithiacyclohexane
CID 5251839
Methyl[(2-methylphenyl)imino]phenyl-lambda6-sulfanone
CID 12154151
N,2-diphenyl-2-phenylsulfanylethenimine
CID 12863046
methyl N-[2-(benzenesulfonylmethyl)phenyl]ethanimidate
CID 13626504
5-Methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide
CID 14175098

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine?
The IUPAC name of 2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine (CID 94133848) is 2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine.
What is the SMILES notation for 2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine?
The canonical SMILES for 2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine is O=[S@@](CCSC1=Nc2ccccc2CS1)c1ccccc1.
What is the InChIKey of 2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine?
The InChIKey is LSBWGMOUBSSEFE-NRFANRHFSA-N. The full InChI is InChI=1S/C16H15NOS3/c18-21(14-7-2-1-3-8-14)11-10-19-16-17-15-9-5-4-6-13(15)12-20-16/h1-9H,10-12H2/t21-/m0/s1.
What are the key properties of 2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine?
2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine has a molecular weight of 333.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine is sourced from PubChem (CID 94133848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).