3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline

C15H16ClNOS — CID 43305207

IUPAC3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(C)cc1CSc1ccc(N)cc1Cl
InChIInChI=1S/C15H16ClNOS/c1-10-3-5-14(18-2)11(7-10)9-19-15-6-4-12(17)8-13(15)16/h3-8H,9,17H2,1-2H3
InChIKeyBBIVQRLCORVKIO-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.53
Rot. Bonds4

About 3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline

3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline (PubChem CID 43305207) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline
PubChem CID43305207
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(C)cc1CSc1ccc(N)cc1Cl
InChIInChI=1S/C15H16ClNOS/c1-10-3-5-14(18-2)11(7-10)9-19-15-6-4-12(17)8-13(15)16/h3-8H,9,17H2,1-2H3
InChIKeyBBIVQRLCORVKIO-UHFFFAOYSA-N
XLogP4.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.53
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-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline
CID 79127474
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 62160541
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
CID 79140891
4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 112652436
[3-[(2-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methanamine
CID 64620304
1-(2-chlorophenyl)sulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-amine
CID 66139563
4-chloro-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-2-methylpyridazin-3-one
CID 75379568
1-[3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 79127352
methyl 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305184

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline (CID 43305207) is 3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline is COc1ccc(C)cc1CSc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline?
The InChIKey is BBIVQRLCORVKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-10-3-5-14(18-2)11(7-10)9-19-15-6-4-12(17)8-13(15)16/h3-8H,9,17H2,1-2H3.
What are the key properties of 3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline?
3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline has a molecular weight of 293.82 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43305207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).