(1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene

C16H26S — CID 5362634

IUPAC(1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene
SMILESC=C(C)C1C/C=C(\C)CC/C=C(/C)CC1SC
InChIInChI=1S/C16H26S/c1-12(2)15-10-9-13(3)7-6-8-14(4)11-16(15)17-5/h8-9,15-16H,1,6-7,10-11H2,2-5H3/b13-9+,14-8-
InChIKeyGIMSCPKCRGSZQK-IXGQGZMGSA-N
MW250.45 g/mol
LogP5.38
Rot. Bonds2

About (1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene

(1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene (PubChem CID 5362634) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is (1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene.

Molecular Properties

Compound Name(1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene
PubChem CID5362634
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name(1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene
SMILESC=C(C)C1C/C=C(\C)CC/C=C(/C)CC1SC
InChIInChI=1S/C16H26S/c1-12(2)15-10-9-13(3)7-6-8-14(4)11-16(15)17-5/h8-9,15-16H,1,6-7,10-11H2,2-5H3/b13-9+,14-8-
InChIKeyGIMSCPKCRGSZQK-IXGQGZMGSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 71727208
Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
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1-Isopropyl-4-methyl-3,4-bis(methylthio)-1-cyclohexene
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4-(1-Fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene
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(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
CID 135231893
2-(2,6-Dimethylhept-5-enyl)thiirane
CID 12363492
1-methyl-4-[(5E)-6-methyl-7,7-bis(methylsulfanyl)hepta-1,5-dien-2-yl]cyclohexene
CID 12453920
5-Heptan-3-yl-2,3-dihydrothiophene
CID 100984300
5-Isopropenyl-2-methyl-3-octylthiocyclohex-1-ene
CID 129819327
5-Isopropenyl-2-methyl-1,3-di(ethylthio)-cyclohex-1-ene
CID 129819438
2-Methyl-5-isopropenyl-1,3-bis-(allylthio)cyclohex-1-ene
CID 129820351
4,7-Di(methylthio)menth-1-ene
CID 129882097

Frequently Asked Questions

What is the IUPAC name of (1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene?
The IUPAC name of (1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene (CID 5362634) is (1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene.
What is the SMILES notation for (1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene?
The canonical SMILES for (1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene is C=C(C)C1C/C=C(\C)CC/C=C(/C)CC1SC.
What is the InChIKey of (1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene?
The InChIKey is GIMSCPKCRGSZQK-IXGQGZMGSA-N. The full InChI is InChI=1S/C16H26S/c1-12(2)15-10-9-13(3)7-6-8-14(4)11-16(15)17-5/h8-9,15-16H,1,6-7,10-11H2,2-5H3/b13-9+,14-8-.
What are the key properties of (1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene?
(1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene has a molecular weight of 250.45 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5E)-1,5-dimethyl-9-methylsulfanyl-8-prop-1-en-2-ylcyclodeca-1,5-diene is sourced from PubChem (CID 5362634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).