3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one

C14H22OS — CID 63492543

IUPAC3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one
SMILESCc1ccsc1C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C14H22OS/c1-10(9-14(3,4)5)8-12(15)13-11(2)6-7-16-13/h6-7,10H,8-9H2,1-5H3
InChIKeyGRVQTBWTFVDDJV-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.70
Rot. Bonds4

About 3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one

3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one (PubChem CID 63492543) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one
PubChem CID63492543
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one
SMILESCc1ccsc1C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C14H22OS/c1-10(9-14(3,4)5)8-12(15)13-11(2)6-7-16-13/h6-7,10H,8-9H2,1-5H3
InChIKeyGRVQTBWTFVDDJV-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 114968690
3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
CID 114975180
3-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116607807
1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one
CID 102762930
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754
2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 103456225
5-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116610071
3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one
CID 24723559
1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 71365800
1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one
CID 80529884
N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide
CID 78985808
ethyl 2-(3,5,5-trimethylhexanoyl)benzoate
CID 146010305

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one?
The IUPAC name of 3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one (CID 63492543) is 3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one.
What is the SMILES notation for 3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one?
The canonical SMILES for 3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one is Cc1ccsc1C(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one?
The InChIKey is GRVQTBWTFVDDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-10(9-14(3,4)5)8-12(15)13-11(2)6-7-16-13/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one?
3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one has a molecular weight of 238.40 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one is sourced from PubChem (CID 63492543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).