(1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene

C17H30S2 — CID 5468237

IUPAC(1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene
SMILESC=C1CCCCCCCCC/C=C/1SCCCSC
InChIInChI=1S/C17H30S2/c1-16-12-9-7-5-3-4-6-8-10-13-17(16)19-15-11-14-18-2/h13H,1,3-12,14-15H2,2H3/b17-13-
InChIKeyIJRWYEZCWZCGKD-LGMDPLHJSA-N
MW298.56 g/mol
LogP6.44
Rot. Bonds5

About (1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene

(1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene (PubChem CID 5468237) has the molecular formula C17H30S2 and a molecular weight of 298.56 g/mol. Its IUPAC name is (1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene.

Molecular Properties

Compound Name(1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene
PubChem CID5468237
Molecular FormulaC17H30S2
Molecular Weight298.56 g/mol
Exact Mass298.18
IUPAC Name(1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene
SMILESC=C1CCCCCCCCC/C=C/1SCCCSC
InChIInChI=1S/C17H30S2/c1-16-12-9-7-5-3-4-6-8-10-13-17(16)19-15-11-14-18-2/h13H,1,3-12,14-15H2,2H3/b17-13-
InChIKeyIJRWYEZCWZCGKD-LGMDPLHJSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.56
LogP ≤ 56.44
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 (1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene?
The IUPAC name of (1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene (CID 5468237) is (1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene.
What is the SMILES notation for (1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene?
The canonical SMILES for (1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene is C=C1CCCCCCCCC/C=C/1SCCCSC.
What is the InChIKey of (1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene?
The InChIKey is IJRWYEZCWZCGKD-LGMDPLHJSA-N. The full InChI is InChI=1S/C17H30S2/c1-16-12-9-7-5-3-4-6-8-10-13-17(16)19-15-11-14-18-2/h13H,1,3-12,14-15H2,2H3/b17-13-.
What are the key properties of (1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene?
(1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene has a molecular weight of 298.56 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene is sourced from PubChem (CID 5468237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).