3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile

C8H10N2S4 — CID 72543029

IUPAC3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile
SMILESN#CCCSC(S)=C(S)SCCC#N
InChIInChI=1S/C8H10N2S4/c9-3-1-5-13-7(11)8(12)14-6-2-4-10/h11-12H,1-2,5-6H2
InChIKeyZVQQPWBLFUHNPW-UHFFFAOYSA-N
MW262.45 g/mol
LogP3.27
Rot. Bonds6

About 3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile

3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile (PubChem CID 72543029) has the molecular formula C8H10N2S4 and a molecular weight of 262.45 g/mol. Its IUPAC name is 3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile
PubChem CID72543029
Molecular FormulaC8H10N2S4
Molecular Weight262.45 g/mol
Exact Mass261.97
IUPAC Name3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile
SMILESN#CCCSC(S)=C(S)SCCC#N
InChIInChI=1S/C8H10N2S4/c9-3-1-5-13-7(11)8(12)14-6-2-4-10/h11-12H,1-2,5-6H2
InChIKeyZVQQPWBLFUHNPW-UHFFFAOYSA-N
XLogP3.27
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile 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

ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate
CID 173425907
3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile
CID 88897409
(Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile
CID 88672248
2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate
CID 137378473
3-(2-cyanoethylsulfanyl)propanenitrile;thiourea
CID 161135172
2-cyanoethyl benzenecarbodithioate
CID 87380012
3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile
CID 10352679
2-cyanoethylsulfanyl(methyl)mercury
CID 165357921
S-(2-cyanoethyl) 4-methylbenzenecarbothioate
CID 146534454
ethane;3-ethylsulfanylpropanenitrile
CID 142187539
S-(3-cyanopropyl) carbamothioate
CID 18628704
3-(2-cyanoethylsulfanyl)propanoic acid
CID 20525116

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile?
The IUPAC name of 3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile (CID 72543029) is 3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile?
The canonical SMILES for 3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile is N#CCCSC(S)=C(S)SCCC#N.
What is the InChIKey of 3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile?
The InChIKey is ZVQQPWBLFUHNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S4/c9-3-1-5-13-7(11)8(12)14-6-2-4-10/h11-12H,1-2,5-6H2.
What are the key properties of 3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile?
3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile has a molecular weight of 262.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile is sourced from PubChem (CID 72543029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).