1-benzylsulfanyl-3-chloroisoquinoline

C16H12ClNS — CID 97182203

IUPAC1-benzylsulfanyl-3-chloroisoquinoline
SMILESClc1cc2ccccc2c(SCc2ccccc2)n1
InChIInChI=1S/C16H12ClNS/c17-15-10-13-8-4-5-9-14(13)16(18-15)19-11-12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyGKVOZEMSOPPKTQ-UHFFFAOYSA-N
MW285.80 g/mol
LogP5.18
Rot. Bonds3

About 1-benzylsulfanyl-3-chloroisoquinoline

1-benzylsulfanyl-3-chloroisoquinoline (PubChem CID 97182203) has the molecular formula C16H12ClNS and a molecular weight of 285.80 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-chloroisoquinoline.

Molecular Properties

Compound Name1-benzylsulfanyl-3-chloroisoquinoline
PubChem CID97182203
Molecular FormulaC16H12ClNS
Molecular Weight285.80 g/mol
Exact Mass285.04
IUPAC Name1-benzylsulfanyl-3-chloroisoquinoline
SMILESClc1cc2ccccc2c(SCc2ccccc2)n1
InChIInChI=1S/C16H12ClNS/c17-15-10-13-8-4-5-9-14(13)16(18-15)19-11-12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyGKVOZEMSOPPKTQ-UHFFFAOYSA-N
XLogP5.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.80
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-6-chloro-3-methylpyridine
CID 139389202
2-benzylsulfanyl-6-chloro-3-nitropyridine
CID 43260471
2-benzylsulfanyl-4-chloro-6-phenylpyrimidine
CID 16642955
1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine
CID 102309856
4-benzylsulfanylquinazoline-2-carboxylic acid
CID 62406567
4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine
CID 63731221
4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline
CID 7210038
4-benzylsulfanyl-6-chloro-2-propylpyrimidine
CID 80945651
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075704
4-benzylsulfanyl-5-chloropyrimidin-2-amine
CID 80887728
2-methyl-4-[(3-methylphenyl)methylsulfanyl]quinazoline
CID 112774837
(2-benzylsulfanyl-4-chloro-1,3-thiazol-5-yl)methanol
CID 80693138

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-chloroisoquinoline?
The IUPAC name of 1-benzylsulfanyl-3-chloroisoquinoline (CID 97182203) is 1-benzylsulfanyl-3-chloroisoquinoline.
What is the SMILES notation for 1-benzylsulfanyl-3-chloroisoquinoline?
The canonical SMILES for 1-benzylsulfanyl-3-chloroisoquinoline is Clc1cc2ccccc2c(SCc2ccccc2)n1.
What is the InChIKey of 1-benzylsulfanyl-3-chloroisoquinoline?
The InChIKey is GKVOZEMSOPPKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNS/c17-15-10-13-8-4-5-9-14(13)16(18-15)19-11-12-6-2-1-3-7-12/h1-10H,11H2.
What are the key properties of 1-benzylsulfanyl-3-chloroisoquinoline?
1-benzylsulfanyl-3-chloroisoquinoline has a molecular weight of 285.80 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-chloroisoquinoline is sourced from PubChem (CID 97182203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).