(2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone

C12H14Cl2OS — CID 106826585

IUPAC(2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2cc(Cl)sc2Cl)CCCCC1
InChIInChI=1S/C12H14Cl2OS/c1-12(5-3-2-4-6-12)10(15)8-7-9(13)16-11(8)14/h7H,2-6H2,1H3
InChIKeyWHJOJSXJVYFOLO-UHFFFAOYSA-N
MW277.22 g/mol
LogP5.21
Rot. Bonds2

About (2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone

(2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone (PubChem CID 106826585) has the molecular formula C12H14Cl2OS and a molecular weight of 277.22 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone
PubChem CID106826585
Molecular FormulaC12H14Cl2OS
Molecular Weight277.22 g/mol
Exact Mass276.01
IUPAC Name(2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2cc(Cl)sc2Cl)CCCCC1
InChIInChI=1S/C12H14Cl2OS/c1-12(5-3-2-4-6-12)10(15)8-7-9(13)16-11(8)14/h7H,2-6H2,1H3
InChIKeyWHJOJSXJVYFOLO-UHFFFAOYSA-N
XLogP5.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.22
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone?
The IUPAC name of (2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone (CID 106826585) is (2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone is CC1(C(=O)c2cc(Cl)sc2Cl)CCCCC1.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone?
The InChIKey is WHJOJSXJVYFOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2OS/c1-12(5-3-2-4-6-12)10(15)8-7-9(13)16-11(8)14/h7H,2-6H2,1H3.
What are the key properties of (2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone?
(2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone has a molecular weight of 277.22 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 106826585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).