2-formamido-3-methyl-3-sulfanyldecanoic acid

C12H23NO3S — CID 22594682

IUPAC2-formamido-3-methyl-3-sulfanyldecanoic acid
SMILESCCCCCCCC(C)(S)C(NC=O)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-4-5-6-7-8-12(2,17)10(11(15)16)13-9-14/h9-10,17H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZMWJFLHBZWHBBC-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.23
Rot. Bonds10

About 2-formamido-3-methyl-3-sulfanyldecanoic acid

2-formamido-3-methyl-3-sulfanyldecanoic acid (PubChem CID 22594682) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-formamido-3-methyl-3-sulfanyldecanoic acid.

Molecular Properties

Compound Name2-formamido-3-methyl-3-sulfanyldecanoic acid
PubChem CID22594682
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-formamido-3-methyl-3-sulfanyldecanoic acid
SMILESCCCCCCCC(C)(S)C(NC=O)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-4-5-6-7-8-12(2,17)10(11(15)16)13-9-14/h9-10,17H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZMWJFLHBZWHBBC-UHFFFAOYSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
2-methyl-2-sulfanyldecanal
CID 154228508
(2S)-2-aminopropanoic acid;N-octylformamide
CID 87695548
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide
CID 159651494
10,10-dihexyl-2-tetradecylhexadecanoic acid
CID 141275600
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride
CID 174968730
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330
2-decyl-2-methyltetradecanoic acid
CID 611890
2,2-dimethylhexadecanamide
CID 23297438

Frequently Asked Questions

What is the IUPAC name of 2-formamido-3-methyl-3-sulfanyldecanoic acid?
The IUPAC name of 2-formamido-3-methyl-3-sulfanyldecanoic acid (CID 22594682) is 2-formamido-3-methyl-3-sulfanyldecanoic acid.
What is the SMILES notation for 2-formamido-3-methyl-3-sulfanyldecanoic acid?
The canonical SMILES for 2-formamido-3-methyl-3-sulfanyldecanoic acid is CCCCCCCC(C)(S)C(NC=O)C(=O)O.
What is the InChIKey of 2-formamido-3-methyl-3-sulfanyldecanoic acid?
The InChIKey is ZMWJFLHBZWHBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-4-5-6-7-8-12(2,17)10(11(15)16)13-9-14/h9-10,17H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-formamido-3-methyl-3-sulfanyldecanoic acid?
2-formamido-3-methyl-3-sulfanyldecanoic acid has a molecular weight of 261.39 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-3-methyl-3-sulfanyldecanoic acid is sourced from PubChem (CID 22594682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).