1-cyanoethyl benzenecarbodithioate

C10H9NS2 — CID 59751186

IUPAC1-cyanoethyl benzenecarbodithioate
SMILESCC(C#N)SC(=S)c1ccccc1
InChIInChI=1S/C10H9NS2/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKeyOIGDIJLRDXGABB-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.01
Rot. Bonds2

About 1-cyanoethyl benzenecarbodithioate

1-cyanoethyl benzenecarbodithioate (PubChem CID 59751186) has the molecular formula C10H9NS2 and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-cyanoethyl benzenecarbodithioate.

Molecular Properties

Compound Name1-cyanoethyl benzenecarbodithioate
PubChem CID59751186
Molecular FormulaC10H9NS2
Molecular Weight207.32 g/mol
Exact Mass207.02
IUPAC Name1-cyanoethyl benzenecarbodithioate
SMILESCC(C#N)SC(=S)c1ccccc1
InChIInChI=1S/C10H9NS2/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKeyOIGDIJLRDXGABB-UHFFFAOYSA-N
XLogP3.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-cyanoethyl benzenecarbodithioate 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

2-phenylsulfanylpropanenitrile
CID 10986577
ethane;methyl benzenecarbodithioate
CID 144606812
methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
3-cyanopropyl benzenecarbodithioate
CID 87563220
S-(benzenecarbonothioyl) ethanethioate
CID 12719718
propan-2-yl 4-cyanobenzenecarbodithioate
CID 156556033
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
2-cyanoethyl benzenecarbodithioate
CID 87380012
2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile
CID 175842418
(Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile
CID 168744985
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
ethyl benzenecarbodithioate
CID 578579

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl benzenecarbodithioate?
The IUPAC name of 1-cyanoethyl benzenecarbodithioate (CID 59751186) is 1-cyanoethyl benzenecarbodithioate.
What is the SMILES notation for 1-cyanoethyl benzenecarbodithioate?
The canonical SMILES for 1-cyanoethyl benzenecarbodithioate is CC(C#N)SC(=S)c1ccccc1.
What is the InChIKey of 1-cyanoethyl benzenecarbodithioate?
The InChIKey is OIGDIJLRDXGABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS2/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-6,8H,1H3.
What are the key properties of 1-cyanoethyl benzenecarbodithioate?
1-cyanoethyl benzenecarbodithioate has a molecular weight of 207.32 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl benzenecarbodithioate is sourced from PubChem (CID 59751186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).