2-(4-decylphenyl)sulfanylacetic acid

C18H28O2S — CID 139931899

IUPAC2-(4-decylphenyl)sulfanylacetic acid
SMILESCCCCCCCCCCc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C18H28O2S/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)21-15-18(19)20/h11-14H,2-10,15H2,1H3,(H,19,20)
InChIKeyBTPSIYCBRBMLOA-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.55
Rot. Bonds12

About 2-(4-decylphenyl)sulfanylacetic acid

2-(4-decylphenyl)sulfanylacetic acid (PubChem CID 139931899) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-(4-decylphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-decylphenyl)sulfanylacetic acid
PubChem CID139931899
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name2-(4-decylphenyl)sulfanylacetic acid
SMILESCCCCCCCCCCc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C18H28O2S/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)21-15-18(19)20/h11-14H,2-10,15H2,1H3,(H,19,20)
InChIKeyBTPSIYCBRBMLOA-UHFFFAOYSA-N
XLogP5.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(4-dodecylphenyl)sulfanylacetate
CID 139931915
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
1-butyl-4-nonylbenzene
CID 59545302
(4-dodecylphenyl) thiohypochlorite
CID 71324332
(4-undecylphenyl) thiohypochlorite
CID 144733543
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-fluoroacetic acid;nonylbenzene
CID 162096715
carbonic acid;pentylbenzene
CID 157127683

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylphenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-decylphenyl)sulfanylacetic acid (CID 139931899) is 2-(4-decylphenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-decylphenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-decylphenyl)sulfanylacetic acid is CCCCCCCCCCc1ccc(SCC(=O)O)cc1.
What is the InChIKey of 2-(4-decylphenyl)sulfanylacetic acid?
The InChIKey is BTPSIYCBRBMLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)21-15-18(19)20/h11-14H,2-10,15H2,1H3,(H,19,20).
What are the key properties of 2-(4-decylphenyl)sulfanylacetic acid?
2-(4-decylphenyl)sulfanylacetic acid has a molecular weight of 308.49 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylphenyl)sulfanylacetic acid is sourced from PubChem (CID 139931899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).