(2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one

C19H23NO2S3 — CID 7299987

IUPAC(2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one
SMILESCCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)[C@@H](C)CC
InChIInChI=1S/C19H23NO2S3/c1-6-11(3)17(21)20-14-9-8-12(22-7-2)10-13(14)15-16(19(20,4)5)24-25-18(15)23/h8-11H,6-7H2,1-5H3/t11-/m0/s1
InChIKeyPXAFFVSFNFFRCY-NSHDSACASA-N
MW393.60 g/mol
LogP6.23
Rot. Bonds4

About (2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one

(2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one (PubChem CID 7299987) has the molecular formula C19H23NO2S3 and a molecular weight of 393.60 g/mol. Its IUPAC name is (2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one
PubChem CID7299987
Molecular FormulaC19H23NO2S3
Molecular Weight393.60 g/mol
Exact Mass393.09
IUPAC Name(2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one
SMILESCCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)[C@@H](C)CC
InChIInChI=1S/C19H23NO2S3/c1-6-11(3)17(21)20-14-9-8-12(22-7-2)10-13(14)15-16(19(20,4)5)24-25-18(15)23/h8-11H,6-7H2,1-5H3/t11-/m0/s1
InChIKeyPXAFFVSFNFFRCY-NSHDSACASA-N
XLogP6.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one
CID 3576765
8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide
CID 2327200
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 2272413
1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one
CID 3134414
2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 6997905
1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 3790576
tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
CID 99668987
(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 3119248
1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone
CID 4748933
2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 1108487
2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 1116081
2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 1105469

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one?
The IUPAC name of (2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one (CID 7299987) is (2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one.
What is the SMILES notation for (2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one?
The canonical SMILES for (2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one is CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)[C@@H](C)CC.
What is the InChIKey of (2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one?
The InChIKey is PXAFFVSFNFFRCY-NSHDSACASA-N. The full InChI is InChI=1S/C19H23NO2S3/c1-6-11(3)17(21)20-14-9-8-12(22-7-2)10-13(14)15-16(19(20,4)5)24-25-18(15)23/h8-11H,6-7H2,1-5H3/t11-/m0/s1.
What are the key properties of (2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one?
(2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one has a molecular weight of 393.60 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one is sourced from PubChem (CID 7299987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).