7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid

C22H28O2S — CID 151999185

IUPAC7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid
SMILESO=C(O)CCCCCCc1c(SC2CCCC2)ccc2ccccc12
InChIInChI=1S/C22H28O2S/c23-22(24)14-4-2-1-3-13-20-19-12-8-5-9-17(19)15-16-21(20)25-18-10-6-7-11-18/h5,8-9,12,15-16,18H,1-4,6-7,10-11,13-14H2,(H,23,24)
InChIKeyUGHVWZUKOFBWAA-UHFFFAOYSA-N
MW356.53 g/mol
LogP6.45
Rot. Bonds9

About 7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid

7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid (PubChem CID 151999185) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is 7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid
PubChem CID151999185
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Name7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid
SMILESO=C(O)CCCCCCc1c(SC2CCCC2)ccc2ccccc12
InChIInChI=1S/C22H28O2S/c23-22(24)14-4-2-1-3-13-20-19-12-8-5-9-17(19)15-16-21(20)25-18-10-6-7-11-18/h5,8-9,12,15-16,18H,1-4,6-7,10-11,13-14H2,(H,23,24)
InChIKeyUGHVWZUKOFBWAA-UHFFFAOYSA-N
XLogP6.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 56.45
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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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid?
The IUPAC name of 7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid (CID 151999185) is 7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid.
What is the SMILES notation for 7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid?
The canonical SMILES for 7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid is O=C(O)CCCCCCc1c(SC2CCCC2)ccc2ccccc12.
What is the InChIKey of 7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid?
The InChIKey is UGHVWZUKOFBWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S/c23-22(24)14-4-2-1-3-13-20-19-12-8-5-9-17(19)15-16-21(20)25-18-10-6-7-11-18/h5,8-9,12,15-16,18H,1-4,6-7,10-11,13-14H2,(H,23,24).
What are the key properties of 7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid?
7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid has a molecular weight of 356.53 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid is sourced from PubChem (CID 151999185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).