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

C26H42S — CID 145222882

IUPAC(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene
SMILESCSCC1=C\CCCCCC/C=C(C2CCCCC2)/C=C\1C1CCCCC1
InChIInChI=1S/C26H42S/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/h18-20,22-23H,2-17,21H2,1H3/b24-18+,25-19+,26-20-
InChIKeyMZSRFRQVWCDUAP-KWRSBPRDSA-N
MW386.69 g/mol
LogP8.64
Rot. Bonds4

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

(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene (PubChem CID 145222882) has the molecular formula C26H42S and a molecular weight of 386.69 g/mol. Its IUPAC name is (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene.

Molecular Properties

Compound Name(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene
PubChem CID145222882
Molecular FormulaC26H42S
Molecular Weight386.69 g/mol
Exact Mass386.30
IUPAC Name(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene
SMILESCSCC1=C\CCCCCC/C=C(C2CCCCC2)/C=C\1C1CCCCC1
InChIInChI=1S/C26H42S/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/h18-20,22-23H,2-17,21H2,1H3/b24-18+,25-19+,26-20-
InChIKeyMZSRFRQVWCDUAP-KWRSBPRDSA-N
XLogP8.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.69
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene;methanol;methylsulfanylmethane
CID 145222881
(1E)-1-(methylsulfanylmethyl)cyclooctene
CID 87205341
1-cyclohexyl-4-(methylsulfanylmethyl)benzene
CID 59166778
1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone
CID 130030853
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?
The IUPAC name of (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene (CID 145222882) is (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene.
What is the SMILES notation for (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene?
The canonical SMILES for (1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene is 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?
The InChIKey is MZSRFRQVWCDUAP-KWRSBPRDSA-N. The full InChI is InChI=1S/C26H42S/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/h18-20,22-23H,2-17,21H2,1H3/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?
(1Z,3Z,5Z)-3,5-dicyclohexyl-2-(methylsulfanylmethyl)cyclododeca-1,3,5-triene has a molecular weight of 386.69 g/mol, XLogP of 8.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 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 is sourced from PubChem (CID 145222882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).