N-pentan-3-ylsulfanylcarbamoyl chloride

C6H12ClNOS — CID 88673945

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

About N-pentan-3-ylsulfanylcarbamoyl chloride

N-pentan-3-ylsulfanylcarbamoyl chloride (PubChem CID 88673945) has the molecular formula C6H12ClNOS and a molecular weight of 181.69 g/mol. Its IUPAC name is N-pentan-3-ylsulfanylcarbamoyl chloride.

Molecular Properties

Compound NameN-pentan-3-ylsulfanylcarbamoyl chloride
PubChem CID88673945
Molecular FormulaC6H12ClNOS
Molecular Weight181.69 g/mol
Exact Mass181.03
IUPAC NameN-pentan-3-ylsulfanylcarbamoyl chloride
SMILESCCC(CC)SNC(=O)Cl
InChIInChI=1S/C6H12ClNOS/c1-3-5(4-2)10-8-6(7)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyGFTQJVWQTKWQRZ-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'}

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Related Compounds

N-pentan-2-ylsulfanylcarbamoyl chloride
CID 88674029
N-pentan-3-ylsulfanylmethanamine
CID 134360938
(2R)-2-(chloroamino)butanoic acid
CID 101181560
3,3-diethoxypropanoyl chloride
CID 86719470
4-methylsulfanylhexan-2-one
CID 87313062
pentadecan-4-ylsulfanylurea
CID 175319931
1,1-dichloropropane;propan-2-one
CID 174776719
N-(3-oxopentan-2-yl)carbamoyl chloride
CID 155280819
calcium 3-methyl-2-oxopentanoic acid
CID 42613103
2-[(1-amino-1-oxobutan-2-yl)amino]butanamide
CID 174420695
(2R)-2-methylpentanoyl chloride
CID 7160703
2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid
CID 18965561

Frequently Asked Questions

What is the IUPAC name of N-pentan-3-ylsulfanylcarbamoyl chloride?
The IUPAC name of N-pentan-3-ylsulfanylcarbamoyl chloride (CID 88673945) is N-pentan-3-ylsulfanylcarbamoyl chloride.
What is the SMILES notation for N-pentan-3-ylsulfanylcarbamoyl chloride?
The canonical SMILES for N-pentan-3-ylsulfanylcarbamoyl chloride is CCC(CC)SNC(=O)Cl.
What is the InChIKey of N-pentan-3-ylsulfanylcarbamoyl chloride?
The InChIKey is GFTQJVWQTKWQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNOS/c1-3-5(4-2)10-8-6(7)9/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of N-pentan-3-ylsulfanylcarbamoyl chloride?
N-pentan-3-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-3-ylsulfanylcarbamoyl chloride is sourced from PubChem (CID 88673945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).