2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one

C17H18ClNOS3 — CID 3370833

IUPAC2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one
SMILESCc1cc2c(cc1C)N(C(=O)C(C)Cl)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C17H18ClNOS3/c1-8-6-11-12(7-9(8)2)19(15(20)10(3)18)17(4,5)14-13(11)16(21)23-22-14/h6-7,10H,1-5H3
InChIKeyDOHOBENYMKYKBK-UHFFFAOYSA-N
MW383.99 g/mol
LogP6.03
Rot. Bonds1

About 2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one

2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one (PubChem CID 3370833) has the molecular formula C17H18ClNOS3 and a molecular weight of 383.99 g/mol. Its IUPAC name is 2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one
PubChem CID3370833
Molecular FormulaC17H18ClNOS3
Molecular Weight383.99 g/mol
Exact Mass383.02
IUPAC Name2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one
SMILESCc1cc2c(cc1C)N(C(=O)C(C)Cl)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C17H18ClNOS3/c1-8-6-11-12(7-9(8)2)19(15(20)10(3)18)17(4,5)14-13(11)16(21)23-22-14/h6-7,10H,1-5H3
InChIKeyDOHOBENYMKYKBK-UHFFFAOYSA-N
XLogP6.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.99
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one (CID 3370833) is 2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one is Cc1cc2c(cc1C)N(C(=O)C(C)Cl)C(C)(C)c1ssc(=S)c1-2.
What is the InChIKey of 2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one?
The InChIKey is DOHOBENYMKYKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS3/c1-8-6-11-12(7-9(8)2)19(15(20)10(3)18)17(4,5)14-13(11)16(21)23-22-14/h6-7,10H,1-5H3.
What are the key properties of 2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one?
2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one has a molecular weight of 383.99 g/mol, XLogP of 6.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one is sourced from PubChem (CID 3370833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).