4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene

C13H24S2 — CID 72790007

IUPAC4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene
SMILESCSC(=CCC(C)CCC=C(C)C)SC
InChIInChI=1S/C13H24S2/c1-11(2)7-6-8-12(3)9-10-13(14-4)15-5/h7,10,12H,6,8-9H2,1-5H3
InChIKeyMBMNVGMDDXXCCB-UHFFFAOYSA-N
MW244.47 g/mol
LogP5.33
Rot. Bonds7

About 4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene

4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene (PubChem CID 72790007) has the molecular formula C13H24S2 and a molecular weight of 244.47 g/mol. Its IUPAC name is 4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene.

Molecular Properties

Compound Name4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene
PubChem CID72790007
Molecular FormulaC13H24S2
Molecular Weight244.47 g/mol
Exact Mass244.13
IUPAC Name4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene
SMILESCSC(=CCC(C)CCC=C(C)C)SC
InChIInChI=1S/C13H24S2/c1-11(2)7-6-8-12(3)9-10-13(14-4)15-5/h7,10,12H,6,8-9H2,1-5H3
InChIKeyMBMNVGMDDXXCCB-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.47
LogP ≤ 55.33
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 4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene?
The IUPAC name of 4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene (CID 72790007) is 4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene.
What is the SMILES notation for 4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene?
The canonical SMILES for 4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene is CSC(=CCC(C)CCC=C(C)C)SC.
What is the InChIKey of 4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene?
The InChIKey is MBMNVGMDDXXCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S2/c1-11(2)7-6-8-12(3)9-10-13(14-4)15-5/h7,10,12H,6,8-9H2,1-5H3.
What are the key properties of 4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene?
4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene has a molecular weight of 244.47 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene is sourced from PubChem (CID 72790007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).