O-(2-cyanoethyl) benzenecarbothioate

C10H9NOS — CID 87380015

IUPACO-(2-cyanoethyl) benzenecarbothioate
SMILESN#CCCOC(=S)c1ccccc1
InChIInChI=1S/C10H9NOS/c11-7-4-8-12-10(13)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKeyWWFAMTFKLAFZFB-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.29
Rot. Bonds3

About O-(2-cyanoethyl) benzenecarbothioate

O-(2-cyanoethyl) benzenecarbothioate (PubChem CID 87380015) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is O-(2-cyanoethyl) benzenecarbothioate.

Molecular Properties

Compound NameO-(2-cyanoethyl) benzenecarbothioate
PubChem CID87380015
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC NameO-(2-cyanoethyl) benzenecarbothioate
SMILESN#CCCOC(=S)c1ccccc1
InChIInChI=1S/C10H9NOS/c11-7-4-8-12-10(13)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKeyWWFAMTFKLAFZFB-UHFFFAOYSA-N
XLogP2.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-(3-cyanopropyl) benzenecarbothioate
CID 169100429
2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate
CID 70073168
5-cyanopentyl benzoate
CID 118627179
2-cyanoethyl 3-aminobenzoate
CID 163381555
O-[2-(dimethylamino)ethyl] benzenecarbothioate
CID 28187
2-cyanoethyl benzenecarbodithioate
CID 87380012
O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate
CID 175129518
2-cyanoethyl 2-phenylpropanoate
CID 172839466
2-cyanoethyl 3-amino-3-phenylpropanoate
CID 139997071
3-cyanopropyl benzenecarbodithioate
CID 87563220
3-cyanopropyl 3-cyanobenzoate
CID 46573563
2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721808

Frequently Asked Questions

What is the IUPAC name of O-(2-cyanoethyl) benzenecarbothioate?
The IUPAC name of O-(2-cyanoethyl) benzenecarbothioate (CID 87380015) is O-(2-cyanoethyl) benzenecarbothioate.
What is the SMILES notation for O-(2-cyanoethyl) benzenecarbothioate?
The canonical SMILES for O-(2-cyanoethyl) benzenecarbothioate is N#CCCOC(=S)c1ccccc1.
What is the InChIKey of O-(2-cyanoethyl) benzenecarbothioate?
The InChIKey is WWFAMTFKLAFZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c11-7-4-8-12-10(13)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2.
What are the key properties of O-(2-cyanoethyl) benzenecarbothioate?
O-(2-cyanoethyl) benzenecarbothioate has a molecular weight of 191.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-cyanoethyl) benzenecarbothioate is sourced from PubChem (CID 87380015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).