3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one

C14H22OS2 — CID 14386762

IUPAC3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCCSC1(SCC)CC2CCCCC2=CC1=O
InChIInChI=1S/C14H22OS2/c1-3-16-14(17-4-2)10-12-8-6-5-7-11(12)9-13(14)15/h9,12H,3-8,10H2,1-2H3
InChIKeyPXBRPYMNVCJQQC-UHFFFAOYSA-N
MW270.46 g/mol
LogP4.28
Rot. Bonds4

About 3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one

3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 14386762) has the molecular formula C14H22OS2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID14386762
Molecular FormulaC14H22OS2
Molecular Weight270.46 g/mol
Exact Mass270.11
IUPAC Name3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCCSC1(SCC)CC2CCCCC2=CC1=O
InChIInChI=1S/C14H22OS2/c1-3-16-14(17-4-2)10-12-8-6-5-7-11(12)9-13(14)15/h9,12H,3-8,10H2,1-2H3
InChIKeyPXBRPYMNVCJQQC-UHFFFAOYSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one (CID 14386762) is 3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one is CCSC1(SCC)CC2CCCCC2=CC1=O.
What is the InChIKey of 3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is PXBRPYMNVCJQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS2/c1-3-16-14(17-4-2)10-12-8-6-5-7-11(12)9-13(14)15/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one?
3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 270.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 14386762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).