3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene

C12H19ClS — CID 146378598

IUPAC3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene
SMILESCCCC(C)(CC)c1csc(C)c1Cl
InChIInChI=1S/C12H19ClS/c1-5-7-12(4,6-2)10-8-14-9(3)11(10)13/h8H,5-7H2,1-4H3
InChIKeySLDFBVVLMQHJOD-UHFFFAOYSA-N
MW230.80 g/mol
LogP5.18
Rot. Bonds4

About 3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene

3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene (PubChem CID 146378598) has the molecular formula C12H19ClS and a molecular weight of 230.80 g/mol. Its IUPAC name is 3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene.

Molecular Properties

Compound Name3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene
PubChem CID146378598
Molecular FormulaC12H19ClS
Molecular Weight230.80 g/mol
Exact Mass230.09
IUPAC Name3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene
SMILESCCCC(C)(CC)c1csc(C)c1Cl
InChIInChI=1S/C12H19ClS/c1-5-7-12(4,6-2)10-8-14-9(3)11(10)13/h8H,5-7H2,1-4H3
InChIKeySLDFBVVLMQHJOD-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.80
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-3-methoxy-4-(3-methylhexan-3-yl)thiophene
CID 146376962
2-methyl-4-(3-methylhexan-3-yl)thiophene
CID 146378447
2,3-dichloro-4-(2-methylhexan-2-yl)thiophene
CID 146379385
4-(3-methylhexan-3-yl)-1,3-thiazole
CID 90363109
2-fluoro-3-(3-methylhexan-3-yl)furan
CID 146378632
1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene
CID 89419945
bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
CID 87360379
2-methoxy-5-methyl-3-(3-methylhexan-3-yl)aniline
CID 142253352
1-(3-methylhexan-3-yl)-2-prop-1-en-2-ylbenzene
CID 143192711
2-ethenyl-4-(3-methylheptan-3-yl)-1,3-thiazole
CID 129256914
2-(3-chlorothiophen-2-yl)pentan-2-ol
CID 107359110
5-methyl-2-(3-methylhexan-3-yl)pyridine
CID 170075857

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene?
The IUPAC name of 3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene (CID 146378598) is 3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene.
What is the SMILES notation for 3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene?
The canonical SMILES for 3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene is CCCC(C)(CC)c1csc(C)c1Cl.
What is the InChIKey of 3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene?
The InChIKey is SLDFBVVLMQHJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClS/c1-5-7-12(4,6-2)10-8-14-9(3)11(10)13/h8H,5-7H2,1-4H3.
What are the key properties of 3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene?
3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene has a molecular weight of 230.80 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene is sourced from PubChem (CID 146378598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).