(1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene

C16H30S2 — CID 5468236

IUPAC(1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene
SMILESCSCCCS/C1=C/CCCCCCCCCC1
InChIInChI=1S/C16H30S2/c1-17-14-11-15-18-16-12-9-7-5-3-2-4-6-8-10-13-16/h12H,2-11,13-15H2,1H3/b16-12+
InChIKeyLBZHNGTYOBITGJ-FOWTUZBSSA-N
MW286.55 g/mol
LogP6.27
Rot. Bonds5

About (1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene

(1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene (PubChem CID 5468236) has the molecular formula C16H30S2 and a molecular weight of 286.55 g/mol. Its IUPAC name is (1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene.

Molecular Properties

Compound Name(1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene
PubChem CID5468236
Molecular FormulaC16H30S2
Molecular Weight286.55 g/mol
Exact Mass286.18
IUPAC Name(1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene
SMILESCSCCCS/C1=C/CCCCCCCCCC1
InChIInChI=1S/C16H30S2/c1-17-14-11-15-18-16-12-9-7-5-3-2-4-6-8-10-13-16/h12H,2-11,13-15H2,1H3/b16-12+
InChIKeyLBZHNGTYOBITGJ-FOWTUZBSSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.55
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene?
The IUPAC name of (1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene (CID 5468236) is (1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene.
What is the SMILES notation for (1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene?
The canonical SMILES for (1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene is CSCCCS/C1=C/CCCCCCCCCC1.
What is the InChIKey of (1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene?
The InChIKey is LBZHNGTYOBITGJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H30S2/c1-17-14-11-15-18-16-12-9-7-5-3-2-4-6-8-10-13-16/h12H,2-11,13-15H2,1H3/b16-12+.
What are the key properties of (1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene?
(1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene has a molecular weight of 286.55 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene is sourced from PubChem (CID 5468236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).