2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone

C14H20OS3 — CID 82052474

IUPAC2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone
SMILESCCSc1ccc(C(=O)CSC2CCCCC2)s1
InChIInChI=1S/C14H20OS3/c1-2-16-14-9-8-13(18-14)12(15)10-17-11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3
InChIKeyXIBUBLQSGAVOOX-UHFFFAOYSA-N
MW300.51 g/mol
LogP5.11
Rot. Bonds6

About 2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone

2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone (PubChem CID 82052474) has the molecular formula C14H20OS3 and a molecular weight of 300.51 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone
PubChem CID82052474
Molecular FormulaC14H20OS3
Molecular Weight300.51 g/mol
Exact Mass300.07
IUPAC Name2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone
SMILESCCSc1ccc(C(=O)CSC2CCCCC2)s1
InChIInChI=1S/C14H20OS3/c1-2-16-14-9-8-13(18-14)12(15)10-17-11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3
InChIKeyXIBUBLQSGAVOOX-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone?
The IUPAC name of 2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone (CID 82052474) is 2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone?
The canonical SMILES for 2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone is CCSc1ccc(C(=O)CSC2CCCCC2)s1.
What is the InChIKey of 2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone?
The InChIKey is XIBUBLQSGAVOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS3/c1-2-16-14-9-8-13(18-14)12(15)10-17-11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone?
2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone has a molecular weight of 300.51 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone is sourced from PubChem (CID 82052474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).