2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid

C16H15ClO2S — CID 114790026

IUPAC2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CSCc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO2S/c17-15-7-5-12(6-8-15)10-20-11-14-4-2-1-3-13(14)9-16(18)19/h1-8H,9-11H2,(H,18,19)
InChIKeySRWBJGIIDXDBCQ-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.40
Rot. Bonds6

About 2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid

2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid (PubChem CID 114790026) has the molecular formula C16H15ClO2S and a molecular weight of 306.81 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid
PubChem CID114790026
Molecular FormulaC16H15ClO2S
Molecular Weight306.81 g/mol
Exact Mass306.05
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CSCc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO2S/c17-15-7-5-12(6-8-15)10-20-11-14-4-2-1-3-13(14)9-16(18)19/h1-8H,9-11H2,(H,18,19)
InChIKeySRWBJGIIDXDBCQ-UHFFFAOYSA-N
XLogP4.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
2-[(4-chlorophenyl)methylsulfanylmethyl]aniline
CID 115597560
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
CID 172781001
CID 172781001
CID 172781038
CID 172781038
4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide
CID 103290660
2-[(4-chlorophenyl)methylsulfanylmethyl]pyridine
CID 78836425
2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 20989536
2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid
CID 115461007
2-[2-(pentylsulfanylmethyl)phenyl]acetic acid
CID 107746178
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
1-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 115569352

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid (CID 114790026) is 2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid?
The InChIKey is SRWBJGIIDXDBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2S/c17-15-7-5-12(6-8-15)10-20-11-14-4-2-1-3-13(14)9-16(18)19/h1-8H,9-11H2,(H,18,19).
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid?
2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid has a molecular weight of 306.81 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 114790026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).