(1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone

C17H17NO2S2 — CID 71998661

IUPAC(1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone
SMILESO=C(c1ccccc1Sc1ccccc1)N1CCS(=O)CC1
InChIInChI=1S/C17H17NO2S2/c19-17(18-10-12-22(20)13-11-18)15-8-4-5-9-16(15)21-14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyFQTHIWUUMCONOG-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.04
Rot. Bonds3

About (1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone

(1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone (PubChem CID 71998661) has the molecular formula C17H17NO2S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone
PubChem CID71998661
Molecular FormulaC17H17NO2S2
Molecular Weight331.46 g/mol
Exact Mass331.07
IUPAC Name(1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone
SMILESO=C(c1ccccc1Sc1ccccc1)N1CCS(=O)CC1
InChIInChI=1S/C17H17NO2S2/c19-17(18-10-12-22(20)13-11-18)15-8-4-5-9-16(15)21-14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyFQTHIWUUMCONOG-UHFFFAOYSA-N
XLogP3.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
CID 827133
[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenylsulfanylphenyl)methanone
CID 119546478
[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
CID 806492
(2,3-difluorophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62662160
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 78774467
1-(5-chloro-2-phenylsulfanylbenzoyl)piperidine-4-carboxylic acid
CID 120512319
(1-oxo-1,4-thiazinan-4-yl)-(3-phenylphenyl)methanone
CID 110721543
2-(4-methylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)ethanone
CID 51057854
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
N,N-dimethyl-2-phenylsulfanylbenzamide
CID 21402688

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone?
The IUPAC name of (1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone (CID 71998661) is (1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone.
What is the SMILES notation for (1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone?
The canonical SMILES for (1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone is O=C(c1ccccc1Sc1ccccc1)N1CCS(=O)CC1.
What is the InChIKey of (1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone?
The InChIKey is FQTHIWUUMCONOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S2/c19-17(18-10-12-22(20)13-11-18)15-8-4-5-9-16(15)21-14-6-2-1-3-7-14/h1-9H,10-13H2.
What are the key properties of (1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone?
(1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone has a molecular weight of 331.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone is sourced from PubChem (CID 71998661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).