S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate

C8H14ClNO2S — CID 12587762

IUPACS-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate
SMILESCSC(=O)NC(C)C(C)(Cl)C(C)=O
InChIInChI=1S/C8H14ClNO2S/c1-5(10-7(12)13-4)8(3,9)6(2)11/h5H,1-4H3,(H,10,12)
InChIKeyLKYHHDBMLCQSTR-UHFFFAOYSA-N
MW223.72 g/mol
LogP2.03
Rot. Bonds3

About S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate

S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate (PubChem CID 12587762) has the molecular formula C8H14ClNO2S and a molecular weight of 223.72 g/mol. Its IUPAC name is S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate.

Molecular Properties

Compound NameS-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate
PubChem CID12587762
Molecular FormulaC8H14ClNO2S
Molecular Weight223.72 g/mol
Exact Mass223.04
IUPAC NameS-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate
SMILESCSC(=O)NC(C)C(C)(Cl)C(C)=O
InChIInChI=1S/C8H14ClNO2S/c1-5(10-7(12)13-4)8(3,9)6(2)11/h5H,1-4H3,(H,10,12)
InChIKeyLKYHHDBMLCQSTR-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.72
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate
CID 40543819
N-(3,3-dimethyl-4-oxopentan-2-yl)acetamide
CID 20643032
N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide
CID 87146687
2-acetamido-3,3-dimethylbutanoyl chloride
CID 130013927
1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea
CID 159105073
S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate
CID 137417319
1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115693458
azane;N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide
CID 87146686
1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate
CID 162094080
S-methyl N-sulfanylcarbamothioate
CID 154257163
2,2-dichloro-N-(3-hydroxybutan-2-yl)propanamide
CID 130666285
N-(1,2,2,2-tetrachloroethyl)acetamide
CID 3773923

Frequently Asked Questions

What is the IUPAC name of S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate?
The IUPAC name of S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate (CID 12587762) is S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate.
What is the SMILES notation for S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate?
The canonical SMILES for S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate is CSC(=O)NC(C)C(C)(Cl)C(C)=O.
What is the InChIKey of S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate?
The InChIKey is LKYHHDBMLCQSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2S/c1-5(10-7(12)13-4)8(3,9)6(2)11/h5H,1-4H3,(H,10,12).
What are the key properties of S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate?
S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate has a molecular weight of 223.72 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate is sourced from PubChem (CID 12587762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).