2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

C14H17NO3S — CID 64835176

IUPAC2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCSc1ccc(NC(=O)C2C(C(=O)O)C2(C)C)cc1
InChIInChI=1S/C14H17NO3S/c1-14(2)10(11(14)13(17)18)12(16)15-8-4-6-9(19-3)7-5-8/h4-7,10-11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyAXSDFOYPJWEDGR-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.70
Rot. Bonds4

About 2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 64835176) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID64835176
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCSc1ccc(NC(=O)C2C(C(=O)O)C2(C)C)cc1
InChIInChI=1S/C14H17NO3S/c1-14(2)10(11(14)13(17)18)12(16)15-8-4-6-9(19-3)7-5-8/h4-7,10-11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyAXSDFOYPJWEDGR-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391273
3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56763363
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
2,2-dimethyl-3-[(4-propan-2-yloxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835183
3-[(3-bromo-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836206
cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389956
3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368825
3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
trans-(1S,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858894

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 64835176) is 2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is CSc1ccc(NC(=O)C2C(C(=O)O)C2(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is AXSDFOYPJWEDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(2)10(11(14)13(17)18)12(16)15-8-4-6-9(19-3)7-5-8/h4-7,10-11H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).