7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid

C21H24O3S2 — CID 58051012

IUPAC7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid
SMILESCc1ccc(SC(CC(=O)CCCC(=O)O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C21H24O3S2/c1-15-6-10-18(11-7-15)25-21(14-17(22)4-3-5-20(23)24)26-19-12-8-16(2)9-13-19/h6-13,21H,3-5,14H2,1-2H3,(H,23,24)
InChIKeyNRGVEOZQCYZDRL-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.73
Rot. Bonds10

About 7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid

7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid (PubChem CID 58051012) has the molecular formula C21H24O3S2 and a molecular weight of 388.55 g/mol. Its IUPAC name is 7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid.

Molecular Properties

Compound Name7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid
PubChem CID58051012
Molecular FormulaC21H24O3S2
Molecular Weight388.55 g/mol
Exact Mass388.12
IUPAC Name7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid
SMILESCc1ccc(SC(CC(=O)CCCC(=O)O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C21H24O3S2/c1-15-6-10-18(11-7-15)25-21(14-17(22)4-3-5-20(23)24)26-19-12-8-16(2)9-13-19/h6-13,21H,3-5,14H2,1-2H3,(H,23,24)
InChIKeyNRGVEOZQCYZDRL-UHFFFAOYSA-N
XLogP5.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid?
The IUPAC name of 7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid (CID 58051012) is 7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid.
What is the SMILES notation for 7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid?
The canonical SMILES for 7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid is Cc1ccc(SC(CC(=O)CCCC(=O)O)Sc2ccc(C)cc2)cc1.
What is the InChIKey of 7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid?
The InChIKey is NRGVEOZQCYZDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S2/c1-15-6-10-18(11-7-15)25-21(14-17(22)4-3-5-20(23)24)26-19-12-8-16(2)9-13-19/h6-13,21H,3-5,14H2,1-2H3,(H,23,24).
What are the key properties of 7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid?
7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid has a molecular weight of 388.55 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid is sourced from PubChem (CID 58051012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).