methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid

C14H20O4S — CID 174984210

IUPACmethanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid
SMILESCCCCCc1ccccc1SC(=O)C(=O)O.CO
InChIInChI=1S/C13H16O3S.CH4O/c1-2-3-4-7-10-8-5-6-9-11(10)17-13(16)12(14)15;1-2/h5-6,8-9H,2-4,7H2,1H3,(H,14,15);2H,1H3
InChIKeyDIAKVKGRLFUTOX-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.73
Rot. Bonds5

About methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid

methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid (PubChem CID 174984210) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid.

Molecular Properties

Compound Namemethanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid
PubChem CID174984210
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Namemethanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid
SMILESCCCCCc1ccccc1SC(=O)C(=O)O.CO
InChIInChI=1S/C13H16O3S.CH4O/c1-2-3-4-7-10-8-5-6-9-11(10)17-13(16)12(14)15;1-2/h5-6,8-9H,2-4,7H2,1H3,(H,14,15);2H,1H3
InChIKeyDIAKVKGRLFUTOX-UHFFFAOYSA-N
XLogP2.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene
CID 87071455
1-octyl-2-phenylsulfanylbenzene
CID 174593627
carbonic acid;bis(2-nonylphenol)
CID 69221300
(2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate
CID 140862881
1-butyl-2-(disulfanyl)benzene
CID 88545056
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
(2-butylphenyl) carbamodithioate;molybdenum
CID 159051812
[(2,3-dioctylphenyl)disulfanyl]carbamic acid
CID 87984769
1-dodecyl-2-hexylbenzene
CID 19371073
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid?
The IUPAC name of methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid (CID 174984210) is methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid.
What is the SMILES notation for methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid?
The canonical SMILES for methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid is CCCCCc1ccccc1SC(=O)C(=O)O.CO.
What is the InChIKey of methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid?
The InChIKey is DIAKVKGRLFUTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S.CH4O/c1-2-3-4-7-10-8-5-6-9-11(10)17-13(16)12(14)15;1-2/h5-6,8-9H,2-4,7H2,1H3,(H,14,15);2H,1H3.
What are the key properties of methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid?
methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid has a molecular weight of 284.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid is sourced from PubChem (CID 174984210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).