5-methyl-1-thiophen-2-ylheptan-3-one

C12H18OS — CID 114973234

IUPAC5-methyl-1-thiophen-2-ylheptan-3-one
SMILESCCC(C)CC(=O)CCc1cccs1
InChIInChI=1S/C12H18OS/c1-3-10(2)9-11(13)6-7-12-5-4-8-14-12/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyVNLUBWZSADLFJV-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.69
Rot. Bonds6

About 5-methyl-1-thiophen-2-ylheptan-3-one

5-methyl-1-thiophen-2-ylheptan-3-one (PubChem CID 114973234) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 5-methyl-1-thiophen-2-ylheptan-3-one.

Molecular Properties

Compound Name5-methyl-1-thiophen-2-ylheptan-3-one
PubChem CID114973234
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name5-methyl-1-thiophen-2-ylheptan-3-one
SMILESCCC(C)CC(=O)CCc1cccs1
InChIInChI=1S/C12H18OS/c1-3-10(2)9-11(13)6-7-12-5-4-8-14-12/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyVNLUBWZSADLFJV-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-thiophen-2-ylhexan-3-one
CID 63776280
7-amino-1-thiophen-2-yloctan-3-one
CID 116610138
4-methyl-6-thiophen-2-ylhexan-2-one
CID 64719614
5-methoxy-4-methyl-1-thiophen-2-ylpentan-2-one
CID 105088730
4-methoxy-1-thiophen-2-ylhexan-3-one
CID 116707110
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
1-amino-4-methyl-1-thiophen-2-ylhexan-2-one
CID 116601482
N-ethyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 78801832
5-methyl-1-thiophen-2-ylheptan-3-ol
CID 115800369
2-methyl-N-(2-thiophen-2-ylethyl)butan-1-amine
CID 43201407
1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one
CID 65133641
N-butan-2-yl-N-methyl-4-thiophen-2-ylbutanamide
CID 78854172

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-thiophen-2-ylheptan-3-one?
The IUPAC name of 5-methyl-1-thiophen-2-ylheptan-3-one (CID 114973234) is 5-methyl-1-thiophen-2-ylheptan-3-one.
What is the SMILES notation for 5-methyl-1-thiophen-2-ylheptan-3-one?
The canonical SMILES for 5-methyl-1-thiophen-2-ylheptan-3-one is CCC(C)CC(=O)CCc1cccs1.
What is the InChIKey of 5-methyl-1-thiophen-2-ylheptan-3-one?
The InChIKey is VNLUBWZSADLFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-3-10(2)9-11(13)6-7-12-5-4-8-14-12/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 5-methyl-1-thiophen-2-ylheptan-3-one?
5-methyl-1-thiophen-2-ylheptan-3-one has a molecular weight of 210.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-thiophen-2-ylheptan-3-one is sourced from PubChem (CID 114973234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).