2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol

C14H14ClNOS — CID 114790369

IUPAC2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol
SMILESNc1cc(CSCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C14H14ClNOS/c15-12-4-1-10(2-5-12)8-18-9-11-3-6-14(17)13(16)7-11/h1-7,17H,8-9,16H2
InChIKeyFJZLKNQMKIGDLF-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.06
Rot. Bonds4

About 2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol

2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol (PubChem CID 114790369) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol.

Molecular Properties

Compound Name2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol
PubChem CID114790369
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol
SMILESNc1cc(CSCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C14H14ClNOS/c15-12-4-1-10(2-5-12)8-18-9-11-3-6-14(17)13(16)7-11/h1-7,17H,8-9,16H2
InChIKeyFJZLKNQMKIGDLF-UHFFFAOYSA-N
XLogP4.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methylsulfanylmethyl]aniline
CID 115597560
2-amino-4-(2-methylbutylsulfanylmethyl)phenol
CID 107748818
2-amino-4-(hydroxymethyl)phenol
CID 12000270
2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide
CID 114233566
2-amino-4-chlorophenol;carbon dioxide
CID 160735272
2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid
CID 114790026
2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol
CID 43377097
2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N-cyclopropylacetamide
CID 114233465
5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 114792304
2-amino-4-(2-aminoethoxymethyl)phenol
CID 155692143
2-fluoro-5-(hydroxysulfanylmethyl)aniline
CID 118350509
6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 2743507

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol?
The IUPAC name of 2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol (CID 114790369) is 2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol.
What is the SMILES notation for 2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol?
The canonical SMILES for 2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol is Nc1cc(CSCc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol?
The InChIKey is FJZLKNQMKIGDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c15-12-4-1-10(2-5-12)8-18-9-11-3-6-14(17)13(16)7-11/h1-7,17H,8-9,16H2.
What are the key properties of 2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol?
2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol has a molecular weight of 279.79 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol is sourced from PubChem (CID 114790369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).