1-cyanopropan-2-yl benzenecarbodithioate

C11H11NS2 — CID 87436654

IUPAC1-cyanopropan-2-yl benzenecarbodithioate
SMILESCC(CC#N)SC(=S)c1ccccc1
InChIInChI=1S/C11H11NS2/c1-9(7-8-12)14-11(13)10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
InChIKeyQLRZLYJMWSNWAM-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.40
Rot. Bonds3

About 1-cyanopropan-2-yl benzenecarbodithioate

1-cyanopropan-2-yl benzenecarbodithioate (PubChem CID 87436654) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-cyanopropan-2-yl benzenecarbodithioate.

Molecular Properties

Compound Name1-cyanopropan-2-yl benzenecarbodithioate
PubChem CID87436654
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name1-cyanopropan-2-yl benzenecarbodithioate
SMILESCC(CC#N)SC(=S)c1ccccc1
InChIInChI=1S/C11H11NS2/c1-9(7-8-12)14-11(13)10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
InChIKeyQLRZLYJMWSNWAM-UHFFFAOYSA-N
XLogP3.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyanopropan-2-yl benzenecarbodithioate?
The IUPAC name of 1-cyanopropan-2-yl benzenecarbodithioate (CID 87436654) is 1-cyanopropan-2-yl benzenecarbodithioate.
What is the SMILES notation for 1-cyanopropan-2-yl benzenecarbodithioate?
The canonical SMILES for 1-cyanopropan-2-yl benzenecarbodithioate is CC(CC#N)SC(=S)c1ccccc1.
What is the InChIKey of 1-cyanopropan-2-yl benzenecarbodithioate?
The InChIKey is QLRZLYJMWSNWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c1-9(7-8-12)14-11(13)10-5-3-2-4-6-10/h2-6,9H,7H2,1H3.
What are the key properties of 1-cyanopropan-2-yl benzenecarbodithioate?
1-cyanopropan-2-yl benzenecarbodithioate has a molecular weight of 221.35 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropan-2-yl benzenecarbodithioate is sourced from PubChem (CID 87436654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).