1-(5-chlorothiophen-2-yl)tridecan-2-one

C17H27ClOS — CID 114967561

IUPAC1-(5-chlorothiophen-2-yl)tridecan-2-one
SMILESCCCCCCCCCCCC(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C17H27ClOS/c1-2-3-4-5-6-7-8-9-10-11-15(19)14-16-12-13-17(18)20-16/h12-13H,2-11,14H2,1H3
InChIKeyKLQRVTVCIKQBEE-UHFFFAOYSA-N
MW314.92 g/mol
LogP6.43
Rot. Bonds12

About 1-(5-chlorothiophen-2-yl)tridecan-2-one

1-(5-chlorothiophen-2-yl)tridecan-2-one (PubChem CID 114967561) has the molecular formula C17H27ClOS and a molecular weight of 314.92 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)tridecan-2-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)tridecan-2-one
PubChem CID114967561
Molecular FormulaC17H27ClOS
Molecular Weight314.92 g/mol
Exact Mass314.15
IUPAC Name1-(5-chlorothiophen-2-yl)tridecan-2-one
SMILESCCCCCCCCCCCC(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C17H27ClOS/c1-2-3-4-5-6-7-8-9-10-11-15(19)14-16-12-13-17(18)20-16/h12-13H,2-11,14H2,1H3
InChIKeyKLQRVTVCIKQBEE-UHFFFAOYSA-N
XLogP6.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.92
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)decan-2-one
CID 63409482
4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one
CID 116557955
1-(2-chloro-4-methylphenyl)octan-2-one
CID 106865282
1-(3-chloro-4-pyridinyl)octan-2-one
CID 114753056
1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one
CID 105088928
1-(5-chlorothiophen-2-yl)-3-phenylpropan-2-one
CID 62622059
1-(2,6-dichlorophenyl)heptan-2-one
CID 62621571
1-(5-chlorothiophen-2-yl)-3-(3-ethoxycyclobutyl)propan-2-one
CID 103167780
1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106865600
1-phenylheptadecan-2-one
CID 12920609
1-[4-(hydroxymethyl)phenyl]henicosan-2-one
CID 156644119
5-(5-chlorothiophen-2-yl)pentan-2-one
CID 64522683

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)tridecan-2-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)tridecan-2-one (CID 114967561) is 1-(5-chlorothiophen-2-yl)tridecan-2-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)tridecan-2-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)tridecan-2-one is CCCCCCCCCCCC(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)tridecan-2-one?
The InChIKey is KLQRVTVCIKQBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClOS/c1-2-3-4-5-6-7-8-9-10-11-15(19)14-16-12-13-17(18)20-16/h12-13H,2-11,14H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)tridecan-2-one?
1-(5-chlorothiophen-2-yl)tridecan-2-one has a molecular weight of 314.92 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)tridecan-2-one is sourced from PubChem (CID 114967561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).