S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate

C16H29NO3S — CID 137425861

IUPACS-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate
SMILESCSC(=O)CCCCCNC(=O)CCCCC(=O)C(C)C
InChIInChI=1S/C16H29NO3S/c1-13(2)14(18)9-6-7-10-15(19)17-12-8-4-5-11-16(20)21-3/h13H,4-12H2,1-3H3,(H,17,19)
InChIKeyGXMHYLDVUKQQIL-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.34
Rot. Bonds12

About S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate

S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate (PubChem CID 137425861) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate.

Molecular Properties

Compound NameS-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate
PubChem CID137425861
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC NameS-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate
SMILESCSC(=O)CCCCCNC(=O)CCCCC(=O)C(C)C
InChIInChI=1S/C16H29NO3S/c1-13(2)14(18)9-6-7-10-15(19)17-12-8-4-5-11-16(20)21-3/h13H,4-12H2,1-3H3,(H,17,19)
InChIKeyGXMHYLDVUKQQIL-UHFFFAOYSA-N
XLogP3.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-N-[7-[(7-methyl-6-oxooctanoyl)amino]heptyl]-6-oxooctanamide
CID 170246304
7-methyl-N-[6-[(7-methyl-6-oxooctanoyl)amino]hexyl]-6-oxooctanamide;molecular hydrogen
CID 145408102
7-methyl-6-oxo-N-(6-oxoheptyl)octanamide
CID 138632671
N-hexyl-7-methyl-6-oxooctanamide
CID 145408132
N-(7-methyl-6-oxooctyl)-6-oxoheptanamide
CID 129055878
8-methyl-7-oxo-N-[5-(propan-2-ylamino)pentyl]nonanamide
CID 178094356
S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate
CID 166897496
N'-(3-methyl-2-oxobutyl)-N-(5-methyl-4-oxohexyl)dodecanediamide
CID 167608472
2-methyl-N-(9-methyl-8-oxodecyl)propanamide
CID 167573684
11-methyl-N-(3-methyl-2-oxobutyl)-10-oxododecanamide
CID 138660324
4-(3-methylbutoxy)-N-(7-methyl-6-oxooctyl)butanamide
CID 169317050
(6-methyl-5-oxoheptyl)carbamothioic S-acid
CID 138728799

Frequently Asked Questions

What is the IUPAC name of S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate?
The IUPAC name of S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate (CID 137425861) is S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate.
What is the SMILES notation for S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate?
The canonical SMILES for S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate is CSC(=O)CCCCCNC(=O)CCCCC(=O)C(C)C.
What is the InChIKey of S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate?
The InChIKey is GXMHYLDVUKQQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-13(2)14(18)9-6-7-10-15(19)17-12-8-4-5-11-16(20)21-3/h13H,4-12H2,1-3H3,(H,17,19).
What are the key properties of S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate?
S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate has a molecular weight of 315.48 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate is sourced from PubChem (CID 137425861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).