2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid

C14H20O2S — CID 107746260

IUPAC2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid
SMILESCC(C)C(C)SCc1ccccc1CC(=O)O
InChIInChI=1S/C14H20O2S/c1-10(2)11(3)17-9-13-7-5-4-6-12(13)8-14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16)
InChIKeyVHFYCTVNEPXSJZ-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.59
Rot. Bonds6

About 2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid

2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid (PubChem CID 107746260) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid
PubChem CID107746260
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid
SMILESCC(C)C(C)SCc1ccccc1CC(=O)O
InChIInChI=1S/C14H20O2S/c1-10(2)11(3)17-9-13-7-5-4-6-12(13)8-14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16)
InChIKeyVHFYCTVNEPXSJZ-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 172781001
CID 172781001
CID 172781038
CID 172781038
2-[2-(2-hydroxypropyl)phenyl]acetic acid
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CID 107746178
2-(2-propan-2-ylsulfanylphenyl)acetic acid
CID 12533893
2-[2-(3-methylbutan-2-yloxymethyl)phenyl]acetic acid
CID 115460803
4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid
CID 107746214
azane;2-(2-ethylphenyl)acetic acid
CID 70384426
2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748659
2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride
CID 67720112
5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 107746259
3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 107754436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid (CID 107746260) is 2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid is CC(C)C(C)SCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid?
The InChIKey is VHFYCTVNEPXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10(2)11(3)17-9-13-7-5-4-6-12(13)8-14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid?
2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid has a molecular weight of 252.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid is sourced from PubChem (CID 107746260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).