12-(5-methylhexylamino)-12-oxododecanethioic S-acid

C19H37NO2S — CID 156820065

IUPAC12-(5-methylhexylamino)-12-oxododecanethioic S-acid
SMILESCC(C)CCCCNC(=O)CCCCCCCCCCC(=O)S
InChIInChI=1S/C19H37NO2S/c1-17(2)13-11-12-16-20-18(21)14-9-7-5-3-4-6-8-10-15-19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHKPRYPYKYWDEMI-UHFFFAOYSA-N
MW343.58 g/mol
LogP5.29
Rot. Bonds16

About 12-(5-methylhexylamino)-12-oxododecanethioic S-acid

12-(5-methylhexylamino)-12-oxododecanethioic S-acid (PubChem CID 156820065) has the molecular formula C19H37NO2S and a molecular weight of 343.58 g/mol. Its IUPAC name is 12-(5-methylhexylamino)-12-oxododecanethioic S-acid.

Molecular Properties

Compound Name12-(5-methylhexylamino)-12-oxododecanethioic S-acid
PubChem CID156820065
Molecular FormulaC19H37NO2S
Molecular Weight343.58 g/mol
Exact Mass343.25
IUPAC Name12-(5-methylhexylamino)-12-oxododecanethioic S-acid
SMILESCC(C)CCCCNC(=O)CCCCCCCCCCC(=O)S
InChIInChI=1S/C19H37NO2S/c1-17(2)13-11-12-16-20-18(21)14-9-7-5-3-4-6-8-10-15-19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHKPRYPYKYWDEMI-UHFFFAOYSA-N
XLogP5.29
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-(5-methylhexylamino)-12-oxododecanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
N-hexyl-6-methylheptanamide
CID 141197249
11-methyldodecanethioic S-acid
CID 172636050
N-(7-methyloctyl)-3-sulfanylpropanamide
CID 107818548
N-butyl-7-methyloctanamide
CID 154028337
N-(5-methylhexyl)-5-(propan-2-ylamino)pentanamide
CID 130327808
5-chloro-N-(5-methylhexyl)pentanamide
CID 115325090
N-(7-methyloctyl)-4-oxododecanamide
CID 165096838
N-(2-aminoethyl)-7-methyloctanamide
CID 145373236
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
N-(4-methylpentyl)-9-(prop-1-en-2-ylamino)nonanamide
CID 168959940
2-(12-methyltridecanoylamino)ethanesulfonic acid
CID 87792920

Frequently Asked Questions

What is the IUPAC name of 12-(5-methylhexylamino)-12-oxododecanethioic S-acid?
The IUPAC name of 12-(5-methylhexylamino)-12-oxododecanethioic S-acid (CID 156820065) is 12-(5-methylhexylamino)-12-oxododecanethioic S-acid.
What is the SMILES notation for 12-(5-methylhexylamino)-12-oxododecanethioic S-acid?
The canonical SMILES for 12-(5-methylhexylamino)-12-oxododecanethioic S-acid is CC(C)CCCCNC(=O)CCCCCCCCCCC(=O)S.
What is the InChIKey of 12-(5-methylhexylamino)-12-oxododecanethioic S-acid?
The InChIKey is HKPRYPYKYWDEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO2S/c1-17(2)13-11-12-16-20-18(21)14-9-7-5-3-4-6-8-10-15-19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 12-(5-methylhexylamino)-12-oxododecanethioic S-acid?
12-(5-methylhexylamino)-12-oxododecanethioic S-acid has a molecular weight of 343.58 g/mol, XLogP of 5.29, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-methylhexylamino)-12-oxododecanethioic S-acid is sourced from PubChem (CID 156820065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).