[4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium

C15H23O2S+ — CID 143652387

IUPAC[4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium
SMILESCC(C)[S+](c1ccc(CCC(=O)O)cc1)C(C)C
InChIInChI=1S/C15H22O2S/c1-11(2)18(12(3)4)14-8-5-13(6-9-14)7-10-15(16)17/h5-6,8-9,11-12H,7,10H2,1-4H3/p+1
InChIKeyOKIZQLAIEJGFQC-UHFFFAOYSA-O
MW267.41 g/mol
LogP3.50
Rot. Bonds6

About [4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium

[4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium (PubChem CID 143652387) has the molecular formula C15H23O2S+ and a molecular weight of 267.41 g/mol. Its IUPAC name is [4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium.

Molecular Properties

Compound Name[4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium
PubChem CID143652387
Molecular FormulaC15H23O2S+
Molecular Weight267.41 g/mol
Exact Mass267.14
IUPAC Name[4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium
SMILESCC(C)[S+](c1ccc(CCC(=O)O)cc1)C(C)C
InChIInChI=1S/C15H22O2S/c1-11(2)18(12(3)4)14-8-5-13(6-9-14)7-10-15(16)17/h5-6,8-9,11-12H,7,10H2,1-4H3/p+1
InChIKeyOKIZQLAIEJGFQC-UHFFFAOYSA-O
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-methoxybutyl)phenyl]propanoic acid
CID 117114845
3-[4-(3-methylbutanoyl)phenyl]propanoic acid
CID 94686145
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
3-[4-(1-hydroxypropyl)phenyl]propanoic acid
CID 105461698
3-[4-[(18F)fluoro-di(propan-2-yl)silyl]phenyl]propanoic acid
CID 24826465
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
4-(2-carboxyethyl)phenolate
CID 101364536
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-(4-pent-2-en-3-ylphenyl)propanoic acid
CID 68735558
lanthanum;3-phenylpropanoic acid
CID 174887955

Frequently Asked Questions

What is the IUPAC name of [4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium?
The IUPAC name of [4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium (CID 143652387) is [4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium.
What is the SMILES notation for [4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium?
The canonical SMILES for [4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium is CC(C)[S+](c1ccc(CCC(=O)O)cc1)C(C)C.
What is the InChIKey of [4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium?
The InChIKey is OKIZQLAIEJGFQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22O2S/c1-11(2)18(12(3)4)14-8-5-13(6-9-14)7-10-15(16)17/h5-6,8-9,11-12H,7,10H2,1-4H3/p+1.
What are the key properties of [4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium?
[4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium has a molecular weight of 267.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium is sourced from PubChem (CID 143652387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).