2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline

C17H14ClNS — CID 43519160

IUPAC2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline
SMILESNc1cc(CSc2ccc3ccccc3c2)ccc1Cl
InChIInChI=1S/C17H14ClNS/c18-16-8-5-12(9-17(16)19)11-20-15-7-6-13-3-1-2-4-14(13)10-15/h1-10H,11,19H2
InChIKeyKSFYOGWVVSAFRW-UHFFFAOYSA-N
MW299.83 g/mol
LogP5.37
Rot. Bonds3

About 2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline

2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline (PubChem CID 43519160) has the molecular formula C17H14ClNS and a molecular weight of 299.83 g/mol. Its IUPAC name is 2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline
PubChem CID43519160
Molecular FormulaC17H14ClNS
Molecular Weight299.83 g/mol
Exact Mass299.05
IUPAC Name2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline
SMILESNc1cc(CSc2ccc3ccccc3c2)ccc1Cl
InChIInChI=1S/C17H14ClNS/c18-16-8-5-12(9-17(16)19)11-20-15-7-6-13-3-1-2-4-14(13)10-15/h1-10H,11,19H2
InChIKeyKSFYOGWVVSAFRW-UHFFFAOYSA-N
XLogP5.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.83
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
CID 43350014
2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene
CID 172559837
4-(naphthalen-2-ylmethylsulfanyl)phenol
CID 175432279
2-chloro-5-(methylsulfanylmethyl)aniline
CID 54594216
3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline
CID 43519161
5-benzyl-2-chloroaniline
CID 39243776
2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline
CID 43350016
5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline
CID 63460675
[4-[(3-chlorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384743
2-amino-4-(phenylsulfanylmethyl)benzoic acid
CID 142690990
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109
2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol
CID 43377097

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline?
The IUPAC name of 2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline (CID 43519160) is 2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline is Nc1cc(CSc2ccc3ccccc3c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline?
The InChIKey is KSFYOGWVVSAFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNS/c18-16-8-5-12(9-17(16)19)11-20-15-7-6-13-3-1-2-4-14(13)10-15/h1-10H,11,19H2.
What are the key properties of 2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline?
2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline has a molecular weight of 299.83 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 43519160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).