2-chloro-3-hexylthiophene

C10H15ClS — CID 56973699

IUPAC2-chloro-3-hexylthiophene
SMILESCCCCCCc1ccsc1Cl
InChIInChI=1S/C10H15ClS/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7-8H,2-6H2,1H3
InChIKeyBSWSVVYUCAKNDK-UHFFFAOYSA-N
MW202.75 g/mol
LogP4.52
Rot. Bonds5

About 2-chloro-3-hexylthiophene

2-chloro-3-hexylthiophene (PubChem CID 56973699) has the molecular formula C10H15ClS and a molecular weight of 202.75 g/mol. Its IUPAC name is 2-chloro-3-hexylthiophene.

Molecular Properties

Compound Name2-chloro-3-hexylthiophene
PubChem CID56973699
Molecular FormulaC10H15ClS
Molecular Weight202.75 g/mol
Exact Mass202.06
IUPAC Name2-chloro-3-hexylthiophene
SMILESCCCCCCc1ccsc1Cl
InChIInChI=1S/C10H15ClS/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7-8H,2-6H2,1H3
InChIKeyBSWSVVYUCAKNDK-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.75
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-3-hexylthiophene?
The IUPAC name of 2-chloro-3-hexylthiophene (CID 56973699) is 2-chloro-3-hexylthiophene.
What is the SMILES notation for 2-chloro-3-hexylthiophene?
The canonical SMILES for 2-chloro-3-hexylthiophene is CCCCCCc1ccsc1Cl.
What is the InChIKey of 2-chloro-3-hexylthiophene?
The InChIKey is BSWSVVYUCAKNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClS/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7-8H,2-6H2,1H3.
What are the key properties of 2-chloro-3-hexylthiophene?
2-chloro-3-hexylthiophene has a molecular weight of 202.75 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-hexylthiophene is sourced from PubChem (CID 56973699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).