2-cyanoethyl benzenecarbodithioate

C10H9NS2 — CID 87380012

IUPAC2-cyanoethyl benzenecarbodithioate
SMILESN#CCCSC(=S)c1ccccc1
InChIInChI=1S/C10H9NS2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKeyDDMIPSIJHHJYOM-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.01
Rot. Bonds3

About 2-cyanoethyl benzenecarbodithioate

2-cyanoethyl benzenecarbodithioate (PubChem CID 87380012) has the molecular formula C10H9NS2 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-cyanoethyl benzenecarbodithioate.

Molecular Properties

Compound Name2-cyanoethyl benzenecarbodithioate
PubChem CID87380012
Molecular FormulaC10H9NS2
Molecular Weight207.32 g/mol
Exact Mass207.02
IUPAC Name2-cyanoethyl benzenecarbodithioate
SMILESN#CCCSC(=S)c1ccccc1
InChIInChI=1S/C10H9NS2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKeyDDMIPSIJHHJYOM-UHFFFAOYSA-N
XLogP3.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-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

3-cyanopropyl benzenecarbodithioate
CID 87563220
2-phenylethyl benzenecarbodithioate
CID 23390622
butyl benzenecarbodithioate
CID 578502
ethyl benzenecarbodithioate
CID 578579
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786
O-(2-cyanoethyl) benzenecarbothioate
CID 87380015
O-(3-cyanopropyl) benzenecarbothioate
CID 169100429
1-cyanoethyl benzenecarbodithioate
CID 59751186
[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
CID 54560307
benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide
CID 86048433
(4-bromophenyl)methyl benzenecarbodithioate
CID 101118785
[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate
CID 146314677

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl benzenecarbodithioate?
The IUPAC name of 2-cyanoethyl benzenecarbodithioate (CID 87380012) is 2-cyanoethyl benzenecarbodithioate.
What is the SMILES notation for 2-cyanoethyl benzenecarbodithioate?
The canonical SMILES for 2-cyanoethyl benzenecarbodithioate is N#CCCSC(=S)c1ccccc1.
What is the InChIKey of 2-cyanoethyl benzenecarbodithioate?
The InChIKey is DDMIPSIJHHJYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2.
What are the key properties of 2-cyanoethyl benzenecarbodithioate?
2-cyanoethyl benzenecarbodithioate has a molecular weight of 207.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl benzenecarbodithioate is sourced from PubChem (CID 87380012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).