N-pentan-2-ylsulfanylcarbamoyl chloride

C6H12ClNOS — CID 88674029

IUPACN-pentan-2-ylsulfanylcarbamoyl chloride
SMILESCCCC(C)SNC(=O)Cl
InChIInChI=1S/C6H12ClNOS/c1-3-4-5(2)10-8-6(7)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyLISYREOYZCKFKX-UHFFFAOYSA-N
MW181.69 g/mol
LogP2.77
Rot. Bonds4

About N-pentan-2-ylsulfanylcarbamoyl chloride

N-pentan-2-ylsulfanylcarbamoyl chloride (PubChem CID 88674029) has the molecular formula C6H12ClNOS and a molecular weight of 181.69 g/mol. Its IUPAC name is N-pentan-2-ylsulfanylcarbamoyl chloride.

Molecular Properties

Compound NameN-pentan-2-ylsulfanylcarbamoyl chloride
PubChem CID88674029
Molecular FormulaC6H12ClNOS
Molecular Weight181.69 g/mol
Exact Mass181.03
IUPAC NameN-pentan-2-ylsulfanylcarbamoyl chloride
SMILESCCCC(C)SNC(=O)Cl
InChIInChI=1S/C6H12ClNOS/c1-3-4-5(2)10-8-6(7)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyLISYREOYZCKFKX-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.69
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-pentan-2-ylsulfanylcarbamoyl chloride 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

N-pentan-3-ylsulfanylcarbamoyl chloride
CID 88673945
(2R)-2-methylpentanoyl chloride
CID 7160703
S-pentan-2-ylthiohydroxylamine;urea
CID 174856367
(6S)-4,6-dimethylnonan-5-one
CID 177467625
S-pentan-2-yl prop-2-enethioate
CID 155664170
4-methylheptanoyl chloride
CID 14234515
S-ethyl 2-methylpentanethioate
CID 13181359
2-methyl-N-propan-2-ylpentanamide
CID 4628268
2-methylpentanehydrazide
CID 43183484
N-(1-chloro-2-methyldecyl)carbamoyl chloride
CID 54414951
ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate
CID 58903047
CID 159174397
CID 159174397

Frequently Asked Questions

What is the IUPAC name of N-pentan-2-ylsulfanylcarbamoyl chloride?
The IUPAC name of N-pentan-2-ylsulfanylcarbamoyl chloride (CID 88674029) is N-pentan-2-ylsulfanylcarbamoyl chloride.
What is the SMILES notation for N-pentan-2-ylsulfanylcarbamoyl chloride?
The canonical SMILES for N-pentan-2-ylsulfanylcarbamoyl chloride is CCCC(C)SNC(=O)Cl.
What is the InChIKey of N-pentan-2-ylsulfanylcarbamoyl chloride?
The InChIKey is LISYREOYZCKFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNOS/c1-3-4-5(2)10-8-6(7)9/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of N-pentan-2-ylsulfanylcarbamoyl chloride?
N-pentan-2-ylsulfanylcarbamoyl chloride has a molecular weight of 181.69 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-2-ylsulfanylcarbamoyl chloride is sourced from PubChem (CID 88674029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).