3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene

C10H20OS2 — CID 12592979

IUPAC3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene
SMILESC=CC(CCCC)C(SC)S(C)=O
InChIInChI=1S/C10H20OS2/c1-5-7-8-9(6-2)10(12-3)13(4)11/h6,9-10H,2,5,7-8H2,1,3-4H3
InChIKeyOXDAULQDUKDHGU-UHFFFAOYSA-N
MW220.40 g/mol
LogP3.05
Rot. Bonds7

About 3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene

3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene (PubChem CID 12592979) has the molecular formula C10H20OS2 and a molecular weight of 220.40 g/mol. Its IUPAC name is 3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene.

Molecular Properties

Compound Name3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene
PubChem CID12592979
Molecular FormulaC10H20OS2
Molecular Weight220.40 g/mol
Exact Mass220.10
IUPAC Name3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene
SMILESC=CC(CCCC)C(SC)S(C)=O
InChIInChI=1S/C10H20OS2/c1-5-7-8-9(6-2)10(12-3)13(4)11/h6,9-10H,2,5,7-8H2,1,3-4H3
InChIKeyOXDAULQDUKDHGU-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene?
The IUPAC name of 3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene (CID 12592979) is 3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene.
What is the SMILES notation for 3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene?
The canonical SMILES for 3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene is C=CC(CCCC)C(SC)S(C)=O.
What is the InChIKey of 3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene?
The InChIKey is OXDAULQDUKDHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS2/c1-5-7-8-9(6-2)10(12-3)13(4)11/h6,9-10H,2,5,7-8H2,1,3-4H3.
What are the key properties of 3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene?
3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene has a molecular weight of 220.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylsulfanyl(methylsulfinyl)methyl]hept-1-ene is sourced from PubChem (CID 12592979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).