2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline

C14H14ClNOS — CID 43350014

IUPAC2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
SMILESCOc1cccc(SCc2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C14H14ClNOS/c1-17-11-3-2-4-12(8-11)18-9-10-5-6-13(15)14(16)7-10/h2-8H,9,16H2,1H3
InChIKeyTWZXDBWZTWQWDJ-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.22
Rot. Bonds4

About 2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline

2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline (PubChem CID 43350014) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
PubChem CID43350014
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
SMILESCOc1cccc(SCc2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C14H14ClNOS/c1-17-11-3-2-4-12(8-11)18-9-10-5-6-13(15)14(16)7-10/h2-8H,9,16H2,1H3
InChIKeyTWZXDBWZTWQWDJ-UHFFFAOYSA-N
XLogP4.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.22
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

2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline
CID 43519160
[2-methoxy-5-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 65338277
2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine
CID 62046322
3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine
CID 55127840
[4-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]methanamine
CID 63883446
2-(2-aminophenyl)-4-[(3-methoxyphenyl)sulfanylmethyl]benzamide
CID 66894427
1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
CID 139340758
4-bromo-2-chloro-1-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 113471418
3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline
CID 81150434
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
2-chloro-5-(methylsulfanylmethyl)aniline
CID 54594216
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline?
The IUPAC name of 2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline (CID 43350014) is 2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline?
The canonical SMILES for 2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline is COc1cccc(SCc2ccc(Cl)c(N)c2)c1.
What is the InChIKey of 2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline?
The InChIKey is TWZXDBWZTWQWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-17-11-3-2-4-12(8-11)18-9-10-5-6-13(15)14(16)7-10/h2-8H,9,16H2,1H3.
What are the key properties of 2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline?
2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline has a molecular weight of 279.79 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 43350014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).