2-butylsulfanylthiophene

C8H12S2 — CID 520967

IUPAC2-butylsulfanylthiophene
SMILESCCCCSc1cccs1
InChIInChI=1S/C8H12S2/c1-2-3-6-9-8-5-4-7-10-8/h4-5,7H,2-3,6H2,1H3
InChIKeyPTTSDBWFNLNXII-UHFFFAOYSA-N
MW172.32 g/mol
LogP3.64
Rot. Bonds4

About 2-butylsulfanylthiophene

2-butylsulfanylthiophene (PubChem CID 520967) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 2-butylsulfanylthiophene.

Molecular Properties

Compound Name2-butylsulfanylthiophene
PubChem CID520967
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name2-butylsulfanylthiophene
SMILESCCCCSc1cccs1
InChIInChI=1S/C8H12S2/c1-2-3-6-9-8-5-4-7-10-8/h4-5,7H,2-3,6H2,1H3
InChIKeyPTTSDBWFNLNXII-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
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 2-butylsulfanylthiophene?
The IUPAC name of 2-butylsulfanylthiophene (CID 520967) is 2-butylsulfanylthiophene.
What is the SMILES notation for 2-butylsulfanylthiophene?
The canonical SMILES for 2-butylsulfanylthiophene is CCCCSc1cccs1.
What is the InChIKey of 2-butylsulfanylthiophene?
The InChIKey is PTTSDBWFNLNXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2/c1-2-3-6-9-8-5-4-7-10-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-butylsulfanylthiophene?
2-butylsulfanylthiophene has a molecular weight of 172.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylthiophene is sourced from PubChem (CID 520967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).