3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline

C16H13ClN2S — CID 43304886

IUPAC3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SCc1cccc2cccnc12
InChIInChI=1S/C16H13ClN2S/c17-13-7-2-8-14(18)16(13)20-10-12-5-1-4-11-6-3-9-19-15(11)12/h1-9H,10,18H2
InChIKeyHSQSLYWGPDCIIR-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.76
Rot. Bonds3

About 3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline

3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline (PubChem CID 43304886) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline
PubChem CID43304886
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SCc1cccc2cccnc12
InChIInChI=1S/C16H13ClN2S/c17-13-7-2-8-14(18)16(13)20-10-12-5-1-4-11-6-3-9-19-15(11)12/h1-9H,10,18H2
InChIKeyHSQSLYWGPDCIIR-UHFFFAOYSA-N
XLogP4.76
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384
3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 43304905
3-bromo-4-(quinolin-8-ylmethylsulfanyl)aniline
CID 82841915
3-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]aniline
CID 79763873
2-chloroaniline;quinolin-8-ol
CID 70504979
3-chloro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine
CID 104834766
2-[(6-fluoroquinolin-8-yl)methylsulfanyl]aniline
CID 43249014
8-[(2-chlorophenoxy)methyl]quinoline
CID 60705460
quinolin-8-ylmethanamine;hydrochloride
CID 50988699
ethane;quinolin-8-amine
CID 91158659
8-chloroquinoline;ethane
CID 142246255
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline
CID 43304660

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline?
The IUPAC name of 3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline (CID 43304886) is 3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline is Nc1cccc(Cl)c1SCc1cccc2cccnc12.
What is the InChIKey of 3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline?
The InChIKey is HSQSLYWGPDCIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-13-7-2-8-14(18)16(13)20-10-12-5-1-4-11-6-3-9-19-15(11)12/h1-9H,10,18H2.
What are the key properties of 3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline?
3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline has a molecular weight of 300.81 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43304886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).