2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene

C12H22S2 — CID 24977150

IUPAC2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene
SMILESC=CC(C)(C)C(CC(=C)C)(SC)SC
InChIInChI=1S/C12H22S2/c1-8-11(4,5)12(13-6,14-7)9-10(2)3/h8H,1-2,9H2,3-7H3
InChIKeyQHOVYIZRUANWQP-UHFFFAOYSA-N
MW230.44 g/mol
LogP4.59
Rot. Bonds6

About 2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene

2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene (PubChem CID 24977150) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene.

Molecular Properties

Compound Name2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene
PubChem CID24977150
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene
SMILESC=CC(C)(C)C(CC(=C)C)(SC)SC
InChIInChI=1S/C12H22S2/c1-8-11(4,5)12(13-6,14-7)9-10(2)3/h8H,1-2,9H2,3-7H3
InChIKeyQHOVYIZRUANWQP-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5E)-3,3,5-trimethyl-7,7-bis(methylsulfanyl)hepta-1,5-diene
CID 12453918
2,3,3-Trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene
CID 134930251
4-Ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene
CID 134986735
2-(2,2-Dimethylpropyl)-2,3-dihydrothiophene
CID 89248514
6-Methyl-6-methylsulfanylhept-1-ene
CID 90979460
4,4-Dimethyl-3-(4-methylpentylsulfanylmethylidene)pent-1-ene
CID 91160288
(E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene
CID 126549319
(2,2-Dimethyl-5-methylidenehept-6-enyl)-trimethyl-lambda4-sulfane
CID 126670461
2-Tert-butyl-3-prop-1-en-2-yl-2,3-dihydrothiophene
CID 130325148
5,5-Dimethyl-6-propylsulfanylhept-1-ene
CID 135129797
6-Tert-butyl-3a,6a-dihydrothieno[3,2-b]thiophene
CID 140903847
2,5,5-Trimethyl-4-methylsulfanylhex-1-ene
CID 156450057

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene?
The IUPAC name of 2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene (CID 24977150) is 2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene.
What is the SMILES notation for 2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene?
The canonical SMILES for 2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene is C=CC(C)(C)C(CC(=C)C)(SC)SC.
What is the InChIKey of 2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene?
The InChIKey is QHOVYIZRUANWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-8-11(4,5)12(13-6,14-7)9-10(2)3/h8H,1-2,9H2,3-7H3.
What are the key properties of 2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene?
2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene has a molecular weight of 230.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-4,4-bis(methylsulfanyl)hepta-1,6-diene is sourced from PubChem (CID 24977150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).