1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone

C10H13ClO3S2 — CID 64636451

IUPAC1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone
SMILESCOCCCS(=O)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C10H13ClO3S2/c1-14-5-2-6-16(13)7-8(12)9-3-4-10(11)15-9/h3-4H,2,5-7H2,1H3
InChIKeyXJMNXVRHUFNFCY-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.37
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone

1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone (PubChem CID 64636451) has the molecular formula C10H13ClO3S2 and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone
PubChem CID64636451
Molecular FormulaC10H13ClO3S2
Molecular Weight280.80 g/mol
Exact Mass280.00
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone
SMILESCOCCCS(=O)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C10H13ClO3S2/c1-14-5-2-6-16(13)7-8(12)9-3-4-10(11)15-9/h3-4H,2,5-7H2,1H3
InChIKeyXJMNXVRHUFNFCY-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-ethylsulfinylethanone
CID 64640067
2-amino-1-(5-chlorothiophen-2-yl)-5-methoxypentan-1-one
CID 116593659
1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone
CID 64637403
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
CID 4962746
2-(4-bromophenyl)sulfinyl-1-(5-chlorothiophen-2-yl)ethanone
CID 64640094
methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate
CID 67455828
1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024754
1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105
methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate
CID 43414169
4-(5-chlorothiophen-2-yl)-N-methoxy-4-oxobutanamide
CID 43054602
1-(5-chlorothiophen-2-yl)-3-(diethylamino)propan-1-one
CID 79017302

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone (CID 64636451) is 1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone is COCCCS(=O)CC(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone?
The InChIKey is XJMNXVRHUFNFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S2/c1-14-5-2-6-16(13)7-8(12)9-3-4-10(11)15-9/h3-4H,2,5-7H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone?
1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone has a molecular weight of 280.80 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(3-methoxypropylsulfinyl)ethanone is sourced from PubChem (CID 64636451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).