propan-2-yl 4-cyanobenzenecarbodithioate

C11H11NS2 — CID 156556033

IUPACpropan-2-yl 4-cyanobenzenecarbodithioate
SMILESCC(C)SC(=S)c1ccc(C#N)cc1
InChIInChI=1S/C11H11NS2/c1-8(2)14-11(13)10-5-3-9(7-12)4-6-10/h3-6,8H,1-2H3
InChIKeyMRPDCCFZQHGFLM-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.38
Rot. Bonds2

About propan-2-yl 4-cyanobenzenecarbodithioate

propan-2-yl 4-cyanobenzenecarbodithioate (PubChem CID 156556033) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is propan-2-yl 4-cyanobenzenecarbodithioate.

Molecular Properties

Compound Namepropan-2-yl 4-cyanobenzenecarbodithioate
PubChem CID156556033
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Namepropan-2-yl 4-cyanobenzenecarbodithioate
SMILESCC(C)SC(=S)c1ccc(C#N)cc1
InChIInChI=1S/C11H11NS2/c1-8(2)14-11(13)10-5-3-9(7-12)4-6-10/h3-6,8H,1-2H3
InChIKeyMRPDCCFZQHGFLM-UHFFFAOYSA-N
XLogP3.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.38
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 propan-2-yl 4-cyanobenzenecarbodithioate?
The IUPAC name of propan-2-yl 4-cyanobenzenecarbodithioate (CID 156556033) is propan-2-yl 4-cyanobenzenecarbodithioate.
What is the SMILES notation for propan-2-yl 4-cyanobenzenecarbodithioate?
The canonical SMILES for propan-2-yl 4-cyanobenzenecarbodithioate is CC(C)SC(=S)c1ccc(C#N)cc1.
What is the InChIKey of propan-2-yl 4-cyanobenzenecarbodithioate?
The InChIKey is MRPDCCFZQHGFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c1-8(2)14-11(13)10-5-3-9(7-12)4-6-10/h3-6,8H,1-2H3.
What are the key properties of propan-2-yl 4-cyanobenzenecarbodithioate?
propan-2-yl 4-cyanobenzenecarbodithioate has a molecular weight of 221.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-cyanobenzenecarbodithioate is sourced from PubChem (CID 156556033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).