cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid

C12H19NO4S — CID 94243487

IUPACcis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H19NO4S/c14-11(13-5-7-18(17)8-6-13)9-3-1-2-4-10(9)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10+/m1/s1
InChIKeyQWODUPGWBYZEDR-ZJUUUORDSA-N
MW273.35 g/mol
LogP0.47
Rot. Bonds2

About cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 94243487) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID94243487
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Namecis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H19NO4S/c14-11(13-5-7-18(17)8-6-13)9-3-1-2-4-10(9)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10+/m1/s1
InChIKeyQWODUPGWBYZEDR-ZJUUUORDSA-N
XLogP0.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
2-(4-acetylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 16786759
trans-(1S,2S)-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124723311
cis-(1R,2S)-2-(piperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 42427085
2-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 43246110
cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 114092098
2-(4-sulfamoylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 61041905
2-(4-ethylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 3475386
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carboxylic acid
CID 103979074
2-(3,4-dimethylpyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978927
2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120976907
2-(4,4-dimethylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978731

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid (CID 94243487) is cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCS(=O)CC1.
What is the InChIKey of cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is QWODUPGWBYZEDR-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19NO4S/c14-11(13-5-7-18(17)8-6-13)9-3-1-2-4-10(9)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 94243487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).