3-(methylsulfanylmethyl)octa-1,7-diene

C10H18S — CID 146431521

IUPAC3-(methylsulfanylmethyl)octa-1,7-diene
SMILESC=CCCCC(C=C)CSC
InChIInChI=1S/C10H18S/c1-4-6-7-8-10(5-2)9-11-3/h4-5,10H,1-2,6-9H2,3H3
InChIKeyUEBPVLORPKZKMA-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.51
Rot. Bonds7

About 3-(methylsulfanylmethyl)octa-1,7-diene

3-(methylsulfanylmethyl)octa-1,7-diene (PubChem CID 146431521) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)octa-1,7-diene.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)octa-1,7-diene
PubChem CID146431521
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name3-(methylsulfanylmethyl)octa-1,7-diene
SMILESC=CCCCC(C=C)CSC
InChIInChI=1S/C10H18S/c1-4-6-7-8-10(5-2)9-11-3/h4-5,10H,1-2,6-9H2,3H3
InChIKeyUEBPVLORPKZKMA-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-butylsulfanylhex-1-ene
CID 13468726
(E)-1-tert-butylsulfanylhex-1-ene
CID 13468728
6-Tert-butylsulfanylhex-1-ene
CID 12385582
3-(Methylsulfanylmethyl)cyclohexene
CID 12936957
6-Fluoro-3,6-dimethyl-5-(methylsulfanylmethyl)hept-1-ene
CID 123687972
3-Methylsulfanylhept-1-ene
CID 13297788
(3S,4S,5S)-3,4-dimethyl-5-methylsulfanylnon-1-ene
CID 10910550
3-[Methylsulfanyl(methylsulfinyl)methyl]hept-1-ene
CID 12592979
(E)-1-butylsulfanyloct-1-ene
CID 13468729
3-Methylsulfanylnona-1,2,8-triene
CID 14919419
3-[(E)-prop-1-enyl]sulfanylhepta-1,2-diene
CID 134885469
(4S,5S)-4-methyl-5-methylsulfanylhex-1-ene
CID 134980226

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)octa-1,7-diene?
The IUPAC name of 3-(methylsulfanylmethyl)octa-1,7-diene (CID 146431521) is 3-(methylsulfanylmethyl)octa-1,7-diene.
What is the SMILES notation for 3-(methylsulfanylmethyl)octa-1,7-diene?
The canonical SMILES for 3-(methylsulfanylmethyl)octa-1,7-diene is C=CCCCC(C=C)CSC.
What is the InChIKey of 3-(methylsulfanylmethyl)octa-1,7-diene?
The InChIKey is UEBPVLORPKZKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-4-6-7-8-10(5-2)9-11-3/h4-5,10H,1-2,6-9H2,3H3.
What are the key properties of 3-(methylsulfanylmethyl)octa-1,7-diene?
3-(methylsulfanylmethyl)octa-1,7-diene has a molecular weight of 170.32 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)octa-1,7-diene is sourced from PubChem (CID 146431521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).