4-(methanesulfinamido)cyclohexane-1-carboxylic acid

C8H15NO3S — CID 131031740

IUPAC4-(methanesulfinamido)cyclohexane-1-carboxylic acid
SMILESCS(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C8H15NO3S/c1-13(12)9-7-4-2-6(3-5-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyYTHCKQAFCYUGCC-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.51
Rot. Bonds3

About 4-(methanesulfinamido)cyclohexane-1-carboxylic acid

4-(methanesulfinamido)cyclohexane-1-carboxylic acid (PubChem CID 131031740) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-(methanesulfinamido)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(methanesulfinamido)cyclohexane-1-carboxylic acid
PubChem CID131031740
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name4-(methanesulfinamido)cyclohexane-1-carboxylic acid
SMILESCS(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C8H15NO3S/c1-13(12)9-7-4-2-6(3-5-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyYTHCKQAFCYUGCC-UHFFFAOYSA-N
XLogP0.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
cyclopropanecarboxylic acid;hydroiodide
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CID 173230624
4-(but-2-ynylamino)cyclohexane-1-carboxylic acid
CID 62312161
4-[[(4-methylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79532071
4-(ethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 60808887
cis-(1R,3S)-3-acetamidocyclopentane-1-carboxylic acid
CID 106320767
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
4-(but-2-enoylamino)cyclohexane-1-carboxylic acid
CID 76880809
cyclohexane-1,4-dicarboxylic acid;prop-1-ene
CID 70631081
4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid
CID 63936456
trans-(1S,3S)-3-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 58431127

Frequently Asked Questions

What is the IUPAC name of 4-(methanesulfinamido)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(methanesulfinamido)cyclohexane-1-carboxylic acid (CID 131031740) is 4-(methanesulfinamido)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(methanesulfinamido)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(methanesulfinamido)cyclohexane-1-carboxylic acid is CS(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(methanesulfinamido)cyclohexane-1-carboxylic acid?
The InChIKey is YTHCKQAFCYUGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-13(12)9-7-4-2-6(3-5-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-(methanesulfinamido)cyclohexane-1-carboxylic acid?
4-(methanesulfinamido)cyclohexane-1-carboxylic acid has a molecular weight of 205.28 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methanesulfinamido)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 131031740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).