propyl N-chlorocarbamodithioate

C4H8ClNS2 — CID 174631169

IUPACpropyl N-chlorocarbamodithioate
SMILESCCCSC(=S)NCl
InChIInChI=1S/C4H8ClNS2/c1-2-3-8-4(7)6-5/h2-3H2,1H3,(H,6,7)
InChIKeyOSRVEWOTWQHXGA-UHFFFAOYSA-N
MW169.70 g/mol
LogP2.16
Rot. Bonds2

About propyl N-chlorocarbamodithioate

propyl N-chlorocarbamodithioate (PubChem CID 174631169) has the molecular formula C4H8ClNS2 and a molecular weight of 169.70 g/mol. Its IUPAC name is propyl N-chlorocarbamodithioate.

Molecular Properties

Compound Namepropyl N-chlorocarbamodithioate
PubChem CID174631169
Molecular FormulaC4H8ClNS2
Molecular Weight169.70 g/mol
Exact Mass168.98
IUPAC Namepropyl N-chlorocarbamodithioate
SMILESCCCSC(=S)NCl
InChIInChI=1S/C4H8ClNS2/c1-2-3-8-4(7)6-5/h2-3H2,1H3,(H,6,7)
InChIKeyOSRVEWOTWQHXGA-UHFFFAOYSA-N
XLogP2.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.70
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propyl N-carbamoylcarbamodithioate
CID 174741188
propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate
CID 174746811
CID 158814138
CID 158814138
methanol;propyl carbamodithioate
CID 174248667
magnesium;hydride;propyl carbamodithioate
CID 174927157
bis(propylsulfanyl)methanone
CID 536266
butyl N-butylcarbamodithioate;tungsten
CID 174676976
propyl N-methyl-N-sulfanylcarbamodithioate
CID 174421496
pentyl N-pentylcarbamodithioate;zinc
CID 175108822
lithium;butyl N-butylcarbamodithioate;hydride
CID 175317251
dodecyl N-dodecylcarbamodithioate;iron
CID 175497864
1-prop-1-en-2-ylsulfanylpropane
CID 118361917

Frequently Asked Questions

What is the IUPAC name of propyl N-chlorocarbamodithioate?
The IUPAC name of propyl N-chlorocarbamodithioate (CID 174631169) is propyl N-chlorocarbamodithioate.
What is the SMILES notation for propyl N-chlorocarbamodithioate?
The canonical SMILES for propyl N-chlorocarbamodithioate is CCCSC(=S)NCl.
What is the InChIKey of propyl N-chlorocarbamodithioate?
The InChIKey is OSRVEWOTWQHXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNS2/c1-2-3-8-4(7)6-5/h2-3H2,1H3,(H,6,7).
What are the key properties of propyl N-chlorocarbamodithioate?
propyl N-chlorocarbamodithioate has a molecular weight of 169.70 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-chlorocarbamodithioate is sourced from PubChem (CID 174631169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).