(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane

C30H56O2S2 — CID 145222881

IUPAC(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane
SMILESCO.CO.CSC.CSCC1=C\CCCCCC/C=C(C2CCCCC2)/C=C\1C1CCCCC1
InChIInChI=1S/C26H42S.C2H6S.2CH4O/c1-27-21-25-19-9-5-3-2-4-8-18-24(22-14-10-6-11-15-22)20-26(25)23-16-12-7-13-17-23;1-3-2;2*1-2/h18-20,22-23H,2-17,21H2,1H3;1-2H3;2*2H,1H3/b24-18+,25-19+,26-20-;;;
InChIKeyWZIKAYBBDTWUDK-RMEMECIPSA-N
MW512.91 g/mol
LogP8.84
Rot. Bonds4

About (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane

(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane (PubChem CID 145222881) has the molecular formula C30H56O2S2 and a molecular weight of 512.91 g/mol. Its IUPAC name is (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane.

Molecular Properties

Compound Name(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane
PubChem CID145222881
Molecular FormulaC30H56O2S2
Molecular Weight512.91 g/mol
Exact Mass512.37
IUPAC Name(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane
SMILESCO.CO.CSC.CSCC1=C\CCCCCC/C=C(C2CCCCC2)/C=C\1C1CCCCC1
InChIInChI=1S/C26H42S.C2H6S.2CH4O/c1-27-21-25-19-9-5-3-2-4-8-18-24(22-14-10-6-11-15-22)20-26(25)23-16-12-7-13-17-23;1-3-2;2*1-2/h18-20,22-23H,2-17,21H2,1H3;1-2H3;2*2H,1H3/b24-18+,25-19+,26-20-;;;
InChIKeyWZIKAYBBDTWUDK-RMEMECIPSA-N
XLogP8.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.91
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane with MolForge

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Related Compounds

(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene
CID 145222882
1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone
CID 130030853
(1E)-1-(methylsulfanylmethyl)cyclooctene
CID 87205341
1-cyclohexyl-4-(methylsulfanylmethyl)benzene
CID 59166778
3-cyclopentyl-1-propan-2-ylcyclopenta-1,3-diene
CID 159952981
(3-cyclopentylcyclopenta-1,3-dien-1-yl)cyclohexane
CID 158976474
(1Z)-bicyclo[6.1.0]non-1-ene
CID 5367451
tricyclo[9.7.0.02,10]octadeca-1(18),2-diene
CID 158410257
(1E)-1-cyclohexylcyclododecene
CID 139760943
(1E)-1-cyclohexylcyclodecene
CID 139760930
1-(methylsulfanylmethyl)cyclopentene
CID 54104763
1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one
CID 11073761

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane?
The IUPAC name of (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane (CID 145222881) is (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane.
What is the SMILES notation for (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane?
The canonical SMILES for (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane is CO.CO.CSC.CSCC1=C\CCCCCC/C=C(C2CCCCC2)/C=C\1C1CCCCC1.
What is the InChIKey of (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane?
The InChIKey is WZIKAYBBDTWUDK-RMEMECIPSA-N. The full InChI is InChI=1S/C26H42S.C2H6S.2CH4O/c1-27-21-25-19-9-5-3-2-4-8-18-24(22-14-10-6-11-15-22)20-26(25)23-16-12-7-13-17-23;1-3-2;2*1-2/h18-20,22-23H,2-17,21H2,1H3;1-2H3;2*2H,1H3/b24-18+,25-19+,26-20-;;;.
What are the key properties of (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane?
(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane has a molecular weight of 512.91 g/mol, XLogP of 8.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane is sourced from PubChem (CID 145222881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).