O-(3-cyanopropyl) benzenecarbothioate

C11H11NOS — CID 169100429

IUPACO-(3-cyanopropyl) benzenecarbothioate
SMILESN#CCCCOC(=S)c1ccccc1
InChIInChI=1S/C11H11NOS/c12-8-4-5-9-13-11(14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2
InChIKeyYUIMTGQXXLFDNV-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.68
Rot. Bonds4

About O-(3-cyanopropyl) benzenecarbothioate

O-(3-cyanopropyl) benzenecarbothioate (PubChem CID 169100429) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is O-(3-cyanopropyl) benzenecarbothioate.

Molecular Properties

Compound NameO-(3-cyanopropyl) benzenecarbothioate
PubChem CID169100429
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC NameO-(3-cyanopropyl) benzenecarbothioate
SMILESN#CCCCOC(=S)c1ccccc1
InChIInChI=1S/C11H11NOS/c12-8-4-5-9-13-11(14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2
InChIKeyYUIMTGQXXLFDNV-UHFFFAOYSA-N
XLogP2.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.68
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-(2-cyanoethyl) benzenecarbothioate
CID 87380015
5-cyanopentyl benzoate
CID 118627179
3-cyanopropyl 3-cyanobenzoate
CID 46573563
3-cyanopropyl benzenecarbodithioate
CID 87563220
[(4S)-4-cyano-4-hydroxybutyl] benzoate
CID 101359500
O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate
CID 175129518
4-(2-phenylethynoxy)butanenitrile
CID 142720134
O-[2-(dimethylamino)ethyl] benzenecarbothioate
CID 28187
3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 24530646
2-cyanoethyl benzenecarbodithioate
CID 87380012
6-methylhept-4-ynyl benzoate
CID 123596224
3-cyanopropyl 2,6-difluorobenzoate
CID 132538638

Frequently Asked Questions

What is the IUPAC name of O-(3-cyanopropyl) benzenecarbothioate?
The IUPAC name of O-(3-cyanopropyl) benzenecarbothioate (CID 169100429) is O-(3-cyanopropyl) benzenecarbothioate.
What is the SMILES notation for O-(3-cyanopropyl) benzenecarbothioate?
The canonical SMILES for O-(3-cyanopropyl) benzenecarbothioate is N#CCCCOC(=S)c1ccccc1.
What is the InChIKey of O-(3-cyanopropyl) benzenecarbothioate?
The InChIKey is YUIMTGQXXLFDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c12-8-4-5-9-13-11(14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2.
What are the key properties of O-(3-cyanopropyl) benzenecarbothioate?
O-(3-cyanopropyl) benzenecarbothioate has a molecular weight of 205.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-cyanopropyl) benzenecarbothioate is sourced from PubChem (CID 169100429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).