methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone

C12H20OS2 — CID 10444537

IUPACmethylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone
SMILESC=CC(C)(C)C(C=C(C)C)SC(=O)SC
InChIInChI=1S/C12H20OS2/c1-7-12(4,5)10(8-9(2)3)15-11(13)14-6/h7-8,10H,1H2,2-6H3
InChIKeyQLFUSNWXEVBOPX-UHFFFAOYSA-N
MW244.42 g/mol
LogP4.75
Rot. Bonds4

About methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone

methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone (PubChem CID 10444537) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone.

Molecular Properties

Compound Namemethylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone
PubChem CID10444537
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Namemethylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone
SMILESC=CC(C)(C)C(C=C(C)C)SC(=O)SC
InChIInChI=1S/C12H20OS2/c1-7-12(4,5)10(8-9(2)3)15-11(13)14-6/h7-8,10H,1H2,2-6H3
InChIKeyQLFUSNWXEVBOPX-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-methylsulfanylpent-4-enamide
CID 12592988
3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone
CID 15754573
[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone
CID 101432647
2,3,3-trimethylpent-4-enoic acid
CID 549584
(3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one
CID 121323798
methyl 2-amino-3,3-dimethylpent-4-enoate
CID 22592920
(3S)-3-tert-butyl-5-methylhexa-1,4-diene
CID 59105635
(2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid
CID 11052073
(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid
CID 12681398
2-prop-2-enoyloxyethyl 2-tert-butyl-4-methylpent-3-enoate
CID 89020889
4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene
CID 15254083
3-methyl-3-sulfanylpent-4-en-2-one
CID 142384031

Frequently Asked Questions

What is the IUPAC name of methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone?
The IUPAC name of methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone (CID 10444537) is methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone.
What is the SMILES notation for methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone?
The canonical SMILES for methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone is C=CC(C)(C)C(C=C(C)C)SC(=O)SC.
What is the InChIKey of methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone?
The InChIKey is QLFUSNWXEVBOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS2/c1-7-12(4,5)10(8-9(2)3)15-11(13)14-6/h7-8,10H,1H2,2-6H3.
What are the key properties of methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone?
methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone has a molecular weight of 244.42 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone is sourced from PubChem (CID 10444537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).