2-chloro-4-octan-4-ylthiophene

C12H19ClS — CID 150835602

IUPAC2-chloro-4-octan-4-ylthiophene
SMILESCCCCC(CCC)c1csc(Cl)c1
InChIInChI=1S/C12H19ClS/c1-3-5-7-10(6-4-2)11-8-12(13)14-9-11/h8-10H,3-7H2,1-2H3
InChIKeyKMXDLEFMLMZPIZ-UHFFFAOYSA-N
MW230.80 g/mol
LogP5.48
Rot. Bonds6

About 2-chloro-4-octan-4-ylthiophene

2-chloro-4-octan-4-ylthiophene (PubChem CID 150835602) has the molecular formula C12H19ClS and a molecular weight of 230.80 g/mol. Its IUPAC name is 2-chloro-4-octan-4-ylthiophene.

Molecular Properties

Compound Name2-chloro-4-octan-4-ylthiophene
PubChem CID150835602
Molecular FormulaC12H19ClS
Molecular Weight230.80 g/mol
Exact Mass230.09
IUPAC Name2-chloro-4-octan-4-ylthiophene
SMILESCCCCC(CCC)c1csc(Cl)c1
InChIInChI=1S/C12H19ClS/c1-3-5-7-10(6-4-2)11-8-12(13)14-9-11/h8-10H,3-7H2,1-2H3
InChIKeyKMXDLEFMLMZPIZ-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.80
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 83931131
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CID 142098371
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CID 82656370
1,2-dichloro-4-heptan-3-ylbenzene
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-octan-4-ylthiophene?
The IUPAC name of 2-chloro-4-octan-4-ylthiophene (CID 150835602) is 2-chloro-4-octan-4-ylthiophene.
What is the SMILES notation for 2-chloro-4-octan-4-ylthiophene?
The canonical SMILES for 2-chloro-4-octan-4-ylthiophene is CCCCC(CCC)c1csc(Cl)c1.
What is the InChIKey of 2-chloro-4-octan-4-ylthiophene?
The InChIKey is KMXDLEFMLMZPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClS/c1-3-5-7-10(6-4-2)11-8-12(13)14-9-11/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-chloro-4-octan-4-ylthiophene?
2-chloro-4-octan-4-ylthiophene has a molecular weight of 230.80 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-octan-4-ylthiophene is sourced from PubChem (CID 150835602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).