(1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide

C13H18FNO3S2 — CID 99846934

IUPAC(1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide
SMILESCc1c(F)cccc1S(=O)(=O)N1CC[S@](=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H18FNO3S2/c1-9-12(14)5-4-6-13(9)20(17,18)15-7-8-19(16)11(3)10(15)2/h4-6,10-11H,7-8H2,1-3H3/t10-,11-,19-/m0/s1
InChIKeyDJHKKCGTSOPOQC-ADWYPQAOSA-N
MW319.42 g/mol
LogP1.66
Rot. Bonds2

About (1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide

(1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide (PubChem CID 99846934) has the molecular formula C13H18FNO3S2 and a molecular weight of 319.42 g/mol. Its IUPAC name is (1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name(1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide
PubChem CID99846934
Molecular FormulaC13H18FNO3S2
Molecular Weight319.42 g/mol
Exact Mass319.07
IUPAC Name(1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide
SMILESCc1c(F)cccc1S(=O)(=O)N1CC[S@](=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H18FNO3S2/c1-9-12(14)5-4-6-13(9)20(17,18)15-7-8-19(16)11(3)10(15)2/h4-6,10-11H,7-8H2,1-3H3/t10-,11-,19-/m0/s1
InChIKeyDJHKKCGTSOPOQC-ADWYPQAOSA-N
XLogP1.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide?
The IUPAC name of (1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide (CID 99846934) is (1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for (1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide?
The canonical SMILES for (1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide is Cc1c(F)cccc1S(=O)(=O)N1CC[S@](=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of (1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide?
The InChIKey is DJHKKCGTSOPOQC-ADWYPQAOSA-N. The full InChI is InChI=1S/C13H18FNO3S2/c1-9-12(14)5-4-6-13(9)20(17,18)15-7-8-19(16)11(3)10(15)2/h4-6,10-11H,7-8H2,1-3H3/t10-,11-,19-/m0/s1.
What are the key properties of (1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide?
(1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide has a molecular weight of 319.42 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-4-(3-fluoro-2-methylphenyl)sulfonyl-2,3-dimethyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 99846934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).