1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one

C12H17ClO2S — CID 43798494

IUPAC1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one
SMILESCC(C)CCOC(C)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H17ClO2S/c1-8(2)6-7-15-9(3)12(14)10-4-5-11(13)16-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGJOOBQAGFAXLIA-UHFFFAOYSA-N
MW260.79 g/mol
LogP4.04
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one

1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one (PubChem CID 43798494) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one
PubChem CID43798494
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one
SMILESCC(C)CCOC(C)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H17ClO2S/c1-8(2)6-7-15-9(3)12(14)10-4-5-11(13)16-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGJOOBQAGFAXLIA-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one
CID 43800457
1-(5-chlorothiophen-2-yl)-2-(cyclohexylmethoxy)propan-1-one
CID 62381541
1-(5-chlorothiophen-2-yl)-2-(furan-2-ylmethoxy)propan-1-one
CID 62031723
2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 18409467
1-(5-chlorothiophen-2-yl)-2-(4-propan-2-ylphenoxy)propan-1-one
CID 43799779
1-(5-chlorothiophen-2-yl)-3-(diethylamino)-2-methylpropan-1-one
CID 112510682
1-(5-chlorothiophen-2-yl)-2-cyclobutyloxypropan-1-one
CID 62140850
1-(5-chlorothiophen-2-yl)-2-(3-methylbutylsulfonyl)ethanone
CID 107767899
2-amino-1-(5-chlorothiophen-2-yl)-5-methoxypentan-1-one
CID 116593659
1-(5-chlorothiophen-2-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43799802
2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone
CID 107870518
2-butan-2-ylsulfonyl-1-(5-chlorothiophen-2-yl)propan-1-one
CID 64644115

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one (CID 43798494) is 1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one is CC(C)CCOC(C)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one?
The InChIKey is GJOOBQAGFAXLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-8(2)6-7-15-9(3)12(14)10-4-5-11(13)16-10/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one?
1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one has a molecular weight of 260.79 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(3-methylbutoxy)propan-1-one is sourced from PubChem (CID 43798494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).