3-cyanopropyl benzenecarbodithioate

C11H11NS2 — CID 87563220

IUPAC3-cyanopropyl benzenecarbodithioate
SMILESN#CCCCSC(=S)c1ccccc1
InChIInChI=1S/C11H11NS2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2
InChIKeyUCNHYKUOPVATDV-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.40
Rot. Bonds4

About 3-cyanopropyl benzenecarbodithioate

3-cyanopropyl benzenecarbodithioate (PubChem CID 87563220) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-cyanopropyl benzenecarbodithioate.

Molecular Properties

Compound Name3-cyanopropyl benzenecarbodithioate
PubChem CID87563220
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name3-cyanopropyl benzenecarbodithioate
SMILESN#CCCCSC(=S)c1ccccc1
InChIInChI=1S/C11H11NS2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2
InChIKeyUCNHYKUOPVATDV-UHFFFAOYSA-N
XLogP3.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl benzenecarbodithioate?
The IUPAC name of 3-cyanopropyl benzenecarbodithioate (CID 87563220) is 3-cyanopropyl benzenecarbodithioate.
What is the SMILES notation for 3-cyanopropyl benzenecarbodithioate?
The canonical SMILES for 3-cyanopropyl benzenecarbodithioate is N#CCCCSC(=S)c1ccccc1.
What is the InChIKey of 3-cyanopropyl benzenecarbodithioate?
The InChIKey is UCNHYKUOPVATDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2.
What are the key properties of 3-cyanopropyl benzenecarbodithioate?
3-cyanopropyl benzenecarbodithioate has a molecular weight of 221.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl benzenecarbodithioate is sourced from PubChem (CID 87563220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).