2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene

C23H30S3 — CID 53495840

IUPAC2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene
SMILESCCCCCCCCCCSC(C#CSc1ccccc1)c1cccs1
InChIInChI=1S/C23H30S3/c1-2-3-4-5-6-7-8-12-18-25-23(22-16-13-19-26-22)17-20-24-21-14-10-9-11-15-21/h9-11,13-16,19,23H,2-8,12,18H2,1H3
InChIKeyIWLJQRCWYKCNJU-UHFFFAOYSA-N
MW402.69 g/mol
LogP8.42
Rot. Bonds12

About 2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene

2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene (PubChem CID 53495840) has the molecular formula C23H30S3 and a molecular weight of 402.69 g/mol. Its IUPAC name is 2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene.

Molecular Properties

Compound Name2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene
PubChem CID53495840
Molecular FormulaC23H30S3
Molecular Weight402.69 g/mol
Exact Mass402.15
IUPAC Name2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene
SMILESCCCCCCCCCCSC(C#CSc1ccccc1)c1cccs1
InChIInChI=1S/C23H30S3/c1-2-3-4-5-6-7-8-12-18-25-23(22-16-13-19-26-22)17-20-24-21-14-10-9-11-15-21/h9-11,13-16,19,23H,2-8,12,18H2,1H3
InChIKeyIWLJQRCWYKCNJU-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene?
The IUPAC name of 2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene (CID 53495840) is 2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene.
What is the SMILES notation for 2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene?
The canonical SMILES for 2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene is CCCCCCCCCCSC(C#CSc1ccccc1)c1cccs1.
What is the InChIKey of 2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene?
The InChIKey is IWLJQRCWYKCNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30S3/c1-2-3-4-5-6-7-8-12-18-25-23(22-16-13-19-26-22)17-20-24-21-14-10-9-11-15-21/h9-11,13-16,19,23H,2-8,12,18H2,1H3.
What are the key properties of 2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene?
2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene has a molecular weight of 402.69 g/mol, XLogP of 8.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene is sourced from PubChem (CID 53495840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).