2-[(4-chlorophenyl)methylsulfanylmethyl]aniline

C14H14ClNS — CID 115597560

IUPAC2-[(4-chlorophenyl)methylsulfanylmethyl]aniline
SMILESNc1ccccc1CSCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNS/c15-13-7-5-11(6-8-13)9-17-10-12-3-1-2-4-14(12)16/h1-8H,9-10,16H2
InChIKeyILLMJHFSFZPYEN-UHFFFAOYSA-N
MW263.79 g/mol
LogP4.36
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanylmethyl]aniline

2-[(4-chlorophenyl)methylsulfanylmethyl]aniline (PubChem CID 115597560) has the molecular formula C14H14ClNS and a molecular weight of 263.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanylmethyl]aniline.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanylmethyl]aniline
PubChem CID115597560
Molecular FormulaC14H14ClNS
Molecular Weight263.79 g/mol
Exact Mass263.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanylmethyl]aniline
SMILESNc1ccccc1CSCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNS/c15-13-7-5-11(6-8-13)9-17-10-12-3-1-2-4-14(12)16/h1-8H,9-10,16H2
InChIKeyILLMJHFSFZPYEN-UHFFFAOYSA-N
XLogP4.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.79
LogP ≤ 54.36
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-[(4-chlorophenyl)methyl]aniline
CID 18412139
2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid
CID 114790026
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
2-[(2-methylphenyl)methylsulfanylmethyl]aniline
CID 62055179
2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol
CID 114790369
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250
2-[(4-chlorophenyl)methylsulfanylmethyl]pyridine
CID 78836425
1-chloro-2-[(4-iodophenyl)methylsulfanylmethyl]benzene
CID 103289356
[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine
CID 114790763
2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline
CID 114790905
2-chloro-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazole
CID 114790152
2-[[4-[(2-aminophenyl)methyl]phenyl]methyl]aniline
CID 142730612

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]aniline?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]aniline (CID 115597560) is 2-[(4-chlorophenyl)methylsulfanylmethyl]aniline.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanylmethyl]aniline?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanylmethyl]aniline is Nc1ccccc1CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanylmethyl]aniline?
The InChIKey is ILLMJHFSFZPYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNS/c15-13-7-5-11(6-8-13)9-17-10-12-3-1-2-4-14(12)16/h1-8H,9-10,16H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanylmethyl]aniline?
2-[(4-chlorophenyl)methylsulfanylmethyl]aniline has a molecular weight of 263.79 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanylmethyl]aniline is sourced from PubChem (CID 115597560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).