prop-2-enylsulfanyl N,N-diethylcarbamodithioate

C8H15NS3 — CID 134917343

IUPACprop-2-enylsulfanyl N,N-diethylcarbamodithioate
SMILESC=CCSSC(=S)N(CC)CC
InChIInChI=1S/C8H15NS3/c1-4-7-11-12-8(10)9(5-2)6-3/h4H,1,5-7H2,2-3H3
InChIKeyDNEKZXFACNMTBY-UHFFFAOYSA-N
MW221.42 g/mol
LogP3.18
Rot. Bonds5

About prop-2-enylsulfanyl N,N-diethylcarbamodithioate

prop-2-enylsulfanyl N,N-diethylcarbamodithioate (PubChem CID 134917343) has the molecular formula C8H15NS3 and a molecular weight of 221.42 g/mol. Its IUPAC name is prop-2-enylsulfanyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Nameprop-2-enylsulfanyl N,N-diethylcarbamodithioate
PubChem CID134917343
Molecular FormulaC8H15NS3
Molecular Weight221.42 g/mol
Exact Mass221.04
IUPAC Nameprop-2-enylsulfanyl N,N-diethylcarbamodithioate
SMILESC=CCSSC(=S)N(CC)CC
InChIInChI=1S/C8H15NS3/c1-4-7-11-12-8(10)9(5-2)6-3/h4H,1,5-7H2,2-3H3
InChIKeyDNEKZXFACNMTBY-UHFFFAOYSA-N
XLogP3.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-Allyl-N,N-diethyldithiocarbamate
CID 524151
Ethanethioamide, N,N-di-2-propen-1-yl-
CID 44185519
prop-2-enylsulfanyl N,N-dimethylcarbamodithioate
CID 134988100
allyl-N,N-dipropyldithiocarbamate
CID 13021142
(2E)-N,N-diethylbut-2-enethioamide
CID 15084818
propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate
CID 19838568
1-[Bis(prop-2-enyl)amino]ethanethiol
CID 23203075
N,N-bis(prop-2-enyl)propanethioamide
CID 53248091
CID 59369569
CID 59369569
N,N-diethylbut-2-enethioamide
CID 85782989
prop-2-enyl N,N-bis(prop-2-enyl)carbamodithioate
CID 85788587
prop-1-enyl N,N-diethylcarbamodithioate
CID 141519371

Frequently Asked Questions

What is the IUPAC name of prop-2-enylsulfanyl N,N-diethylcarbamodithioate?
The IUPAC name of prop-2-enylsulfanyl N,N-diethylcarbamodithioate (CID 134917343) is prop-2-enylsulfanyl N,N-diethylcarbamodithioate.
What is the SMILES notation for prop-2-enylsulfanyl N,N-diethylcarbamodithioate?
The canonical SMILES for prop-2-enylsulfanyl N,N-diethylcarbamodithioate is C=CCSSC(=S)N(CC)CC.
What is the InChIKey of prop-2-enylsulfanyl N,N-diethylcarbamodithioate?
The InChIKey is DNEKZXFACNMTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS3/c1-4-7-11-12-8(10)9(5-2)6-3/h4H,1,5-7H2,2-3H3.
What are the key properties of prop-2-enylsulfanyl N,N-diethylcarbamodithioate?
prop-2-enylsulfanyl N,N-diethylcarbamodithioate has a molecular weight of 221.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylsulfanyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 134917343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).