(6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone

C17H14ClNOS — CID 10734153

IUPAC(6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCc2cc(Cl)ccc2C1=S
InChIInChI=1S/C17H14ClNOS/c1-11-4-2-3-5-14(11)16(20)19-9-8-12-10-13(18)6-7-15(12)17(19)21/h2-7,10H,8-9H2,1H3
InChIKeyJLHDWQUBDBGSJZ-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.02
Rot. Bonds1

About (6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone

(6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone (PubChem CID 10734153) has the molecular formula C17H14ClNOS and a molecular weight of 315.83 g/mol. Its IUPAC name is (6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone.

Molecular Properties

Compound Name(6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone
PubChem CID10734153
Molecular FormulaC17H14ClNOS
Molecular Weight315.83 g/mol
Exact Mass315.05
IUPAC Name(6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCc2cc(Cl)ccc2C1=S
InChIInChI=1S/C17H14ClNOS/c1-11-4-2-3-5-14(11)16(20)19-9-8-12-10-13(18)6-7-15(12)17(19)21/h2-7,10H,8-9H2,1H3
InChIKeyJLHDWQUBDBGSJZ-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(4E)-7-chloro-4-hydroxyimino-2,3-dihydroquinolin-1-yl]-(2-methylphenyl)methanone
CID 15020410
[(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
CID 6338015
2-chloro-4-(2-methylbenzoyl)-5,6-dihydrothieno[3,2-b]pyridin-7-one
CID 10518705
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
(2-amino-5-chlorophenyl)-(2,3-dihydroindol-1-yl)methanone
CID 16795435
(7-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)-(2-methylphenyl)methanone
CID 54298287
(6-amino-5-methyl-2,3-dihydroindol-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 83209696
[(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate
CID 10502895
5-chloro-2-methoxy-N-[[1-(2-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102558
(2-methylphenyl)-(7-nitro-2,3-dihydroindol-1-yl)methanone
CID 112537041
3-chloro-4-fluoro-N-[[1-(2-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102553
(5-chloro-2-hydroxyphenyl)-(2-methylphenyl)methanone
CID 21463072

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone?
The IUPAC name of (6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone (CID 10734153) is (6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone.
What is the SMILES notation for (6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone?
The canonical SMILES for (6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCc2cc(Cl)ccc2C1=S.
What is the InChIKey of (6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone?
The InChIKey is JLHDWQUBDBGSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNOS/c1-11-4-2-3-5-14(11)16(20)19-9-8-12-10-13(18)6-7-15(12)17(19)21/h2-7,10H,8-9H2,1H3.
What are the key properties of (6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone?
(6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone has a molecular weight of 315.83 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone is sourced from PubChem (CID 10734153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).