2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid

C10H17NO3S — CID 120974758

IUPAC2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESCSCCCNC(=O)C1CCC1C(=O)O
InChIInChI=1S/C10H17NO3S/c1-15-6-2-5-11-9(12)7-3-4-8(7)10(13)14/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyXDHZSCGQBFNOON-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.97
Rot. Bonds6

About 2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid

2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 120974758) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID120974758
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESCSCCCNC(=O)C1CCC1C(=O)O
InChIInChI=1S/C10H17NO3S/c1-15-6-2-5-11-9(12)7-3-4-8(7)10(13)14/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyXDHZSCGQBFNOON-UHFFFAOYSA-N
XLogP0.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 99716413
(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962733
2-[3-(2-methoxyethoxy)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974582
2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61403958
2-(3,3-dimethylbutylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120975213
2-(2-methoxyethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974198
2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 93367078
2-[2-(methanesulfonamido)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976004
cis-(1S,2R)-2-(6-hydroxyhexylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114093307
3-amino-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide;hydrochloride
CID 119706929
cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320461

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid (CID 120974758) is 2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid is CSCCCNC(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is XDHZSCGQBFNOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-15-6-2-5-11-9(12)7-3-4-8(7)10(13)14/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid?
2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).