propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate

C15H16ClNO2S — CID 54402072

IUPACpropan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate
SMILESCc1c(C(=O)OC(C)C)c2cc(Cl)cc(C)c2[nH]c1=S
InChIInChI=1S/C15H16ClNO2S/c1-7(2)19-15(18)12-9(4)14(20)17-13-8(3)5-10(16)6-11(12)13/h5-7H,1-4H3,(H,17,20)
InChIKeyVOCVGZYNVJMIEX-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.73
Rot. Bonds2

About propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate

propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate (PubChem CID 54402072) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate
PubChem CID54402072
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Namepropan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate
SMILESCc1c(C(=O)OC(C)C)c2cc(Cl)cc(C)c2[nH]c1=S
InChIInChI=1S/C15H16ClNO2S/c1-7(2)19-15(18)12-9(4)14(20)17-13-8(3)5-10(16)6-11(12)13/h5-7H,1-4H3,(H,17,20)
InChIKeyVOCVGZYNVJMIEX-UHFFFAOYSA-N
XLogP4.73
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate?
The IUPAC name of propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate (CID 54402072) is propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate.
What is the SMILES notation for propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate?
The canonical SMILES for propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate is Cc1c(C(=O)OC(C)C)c2cc(Cl)cc(C)c2[nH]c1=S.
What is the InChIKey of propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate?
The InChIKey is VOCVGZYNVJMIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-7(2)19-15(18)12-9(4)14(20)17-13-8(3)5-10(16)6-11(12)13/h5-7H,1-4H3,(H,17,20).
What are the key properties of propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate?
propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate has a molecular weight of 309.82 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-chloro-3,8-dimethyl-2-sulfanylidene-1H-quinoline-4-carboxylate is sourced from PubChem (CID 54402072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).