(6-methyl-5-oxoheptyl)carbamothioic S-acid

C9H17NO2S — CID 138728799

IUPAC(6-methyl-5-oxoheptyl)carbamothioic S-acid
SMILESCC(C)C(=O)CCCCNC(=O)S
InChIInChI=1S/C9H17NO2S/c1-7(2)8(11)5-3-4-6-10-9(12)13/h7H,3-6H2,1-2H3,(H2,10,12,13)
InChIKeyIWCNYAQGVBNKQL-UHFFFAOYSA-N
MW203.31 g/mol
LogP2.02
Rot. Bonds6

About (6-methyl-5-oxoheptyl)carbamothioic S-acid

(6-methyl-5-oxoheptyl)carbamothioic S-acid (PubChem CID 138728799) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (6-methyl-5-oxoheptyl)carbamothioic S-acid.

Molecular Properties

Compound Name(6-methyl-5-oxoheptyl)carbamothioic S-acid
PubChem CID138728799
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(6-methyl-5-oxoheptyl)carbamothioic S-acid
SMILESCC(C)C(=O)CCCCNC(=O)S
InChIInChI=1S/C9H17NO2S/c1-7(2)8(11)5-3-4-6-10-9(12)13/h7H,3-6H2,1-2H3,(H2,10,12,13)
InChIKeyIWCNYAQGVBNKQL-UHFFFAOYSA-N
XLogP2.02
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.02
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'}

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Related Compounds

2-methyl-N-(9-methyl-8-oxodecyl)propanamide
CID 167573684
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
8-methyl-N-(5-methyl-4-oxohexyl)-2,7-dioxononanamide
CID 158566536
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
(4-methyl-3-oxopentyl)carbamodithioic acid
CID 163434682
8-methyl-7-oxo-N-[5-(propan-2-ylamino)pentyl]nonanamide
CID 178094356
2-methyl-8-[(3-methyl-2-oxobutyl)amino]octan-3-one
CID 176576809
S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate
CID 137425861
methane;N-(10-methyl-9-oxoundecyl)formamide
CID 176664599

Frequently Asked Questions

What is the IUPAC name of (6-methyl-5-oxoheptyl)carbamothioic S-acid?
The IUPAC name of (6-methyl-5-oxoheptyl)carbamothioic S-acid (CID 138728799) is (6-methyl-5-oxoheptyl)carbamothioic S-acid.
What is the SMILES notation for (6-methyl-5-oxoheptyl)carbamothioic S-acid?
The canonical SMILES for (6-methyl-5-oxoheptyl)carbamothioic S-acid is CC(C)C(=O)CCCCNC(=O)S.
What is the InChIKey of (6-methyl-5-oxoheptyl)carbamothioic S-acid?
The InChIKey is IWCNYAQGVBNKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(2)8(11)5-3-4-6-10-9(12)13/h7H,3-6H2,1-2H3,(H2,10,12,13).
What are the key properties of (6-methyl-5-oxoheptyl)carbamothioic S-acid?
(6-methyl-5-oxoheptyl)carbamothioic S-acid has a molecular weight of 203.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5-oxoheptyl)carbamothioic S-acid is sourced from PubChem (CID 138728799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).