6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one

C13H20OS2 — CID 14386761

IUPAC6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one
SMILESCCSC1(SCC)CC2CCCC2=CC1=O
InChIInChI=1S/C13H20OS2/c1-3-15-13(16-4-2)9-11-7-5-6-10(11)8-12(13)14/h8,11H,3-7,9H2,1-2H3
InChIKeyQPEGSBAOIGXAQL-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.89
Rot. Bonds4

About 6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one

6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one (PubChem CID 14386761) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one
PubChem CID14386761
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC Name6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one
SMILESCCSC1(SCC)CC2CCCC2=CC1=O
InChIInChI=1S/C13H20OS2/c1-3-15-13(16-4-2)9-11-7-5-6-10(11)8-12(13)14/h8,11H,3-7,9H2,1-2H3
InChIKeyQPEGSBAOIGXAQL-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4R,5S,S(S))-4-(tert-butylsulfinyl)bicyclo(3.3.0)oct-1-en-3-one
CID 15507620
5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 101472978
(7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
CID 87728151
7'a-Methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
CID 13033862
3,3-Bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 14386762
5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 102472315
Ethylthiocarvone
CID 129763983
3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one
CID 134863553
4,4-Bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one
CID 134925153
S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate
CID 135018897
(7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
CID 135038720
(7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
CID 10422471

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one?
The IUPAC name of 6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one (CID 14386761) is 6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one.
What is the SMILES notation for 6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one?
The canonical SMILES for 6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one is CCSC1(SCC)CC2CCCC2=CC1=O.
What is the InChIKey of 6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one?
The InChIKey is QPEGSBAOIGXAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS2/c1-3-15-13(16-4-2)9-11-7-5-6-10(11)8-12(13)14/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one?
6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one has a molecular weight of 256.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 14386761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).