6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid

C19H24O2S2 — CID 15667441

IUPAC6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid
SMILESO=C(O)CCCCCSc1ccc(CCCc2ccccc2)s1
InChIInChI=1S/C19H24O2S2/c20-18(21)12-5-2-6-15-22-19-14-13-17(23-19)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,13-14H,2,5-7,10-12,15H2,(H,20,21)
InChIKeyRQWFQWMIKCRFCZ-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.66
Rot. Bonds11

About 6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid

6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid (PubChem CID 15667441) has the molecular formula C19H24O2S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid
PubChem CID15667441
Molecular FormulaC19H24O2S2
Molecular Weight348.53 g/mol
Exact Mass348.12
IUPAC Name6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid
SMILESO=C(O)CCCCCSc1ccc(CCCc2ccccc2)s1
InChIInChI=1S/C19H24O2S2/c20-18(21)12-5-2-6-15-22-19-14-13-17(23-19)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,13-14H,2,5-7,10-12,15H2,(H,20,21)
InChIKeyRQWFQWMIKCRFCZ-UHFFFAOYSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid?
The IUPAC name of 6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid (CID 15667441) is 6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid?
The canonical SMILES for 6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid is O=C(O)CCCCCSc1ccc(CCCc2ccccc2)s1.
What is the InChIKey of 6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid?
The InChIKey is RQWFQWMIKCRFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S2/c20-18(21)12-5-2-6-15-22-19-14-13-17(23-19)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,13-14H,2,5-7,10-12,15H2,(H,20,21).
What are the key properties of 6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid?
6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid has a molecular weight of 348.53 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-phenylpropyl)thiophen-2-yl]sulfanylhexanoic acid is sourced from PubChem (CID 15667441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).