2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid

C10H11BrO2S — CID 15673442

IUPAC2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)Cc1ccc(Br)cc1
InChIInChI=1S/C10H11BrO2S/c11-9-3-1-7(2-4-9)5-8(6-14)10(12)13/h1-4,8,14H,5-6H2,(H,12,13)
InChIKeyLWBUUWLWBDNPMB-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.62
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid

2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid (PubChem CID 15673442) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
PubChem CID15673442
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)Cc1ccc(Br)cc1
InChIInChI=1S/C10H11BrO2S/c11-9-3-1-7(2-4-9)5-8(6-14)10(12)13/h1-4,8,14H,5-6H2,(H,12,13)
InChIKeyLWBUUWLWBDNPMB-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 79418227
2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
CID 79418950
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
CID 74223550
2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid
CID 104800586
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
CID 79418139
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181430
2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
CID 104648514
2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid
CID 106727733
(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
CID 1112955
2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid
CID 60794207

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid (CID 15673442) is 2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid is O=C(O)C(CS)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid?
The InChIKey is LWBUUWLWBDNPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c11-9-3-1-7(2-4-9)5-8(6-14)10(12)13/h1-4,8,14H,5-6H2,(H,12,13).
What are the key properties of 2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid?
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid has a molecular weight of 275.17 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid is sourced from PubChem (CID 15673442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).