1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane

C23H34OS — CID 123741938

IUPAC1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane
SMILESC=c1c(S2(C)CCCC2)ccc(OCC2CCCCC2)c1=CC=CC
InChIInChI=1S/C23H34OS/c1-4-5-13-21-19(2)23(25(3)16-9-10-17-25)15-14-22(21)24-18-20-11-7-6-8-12-20/h4-5,13-15,20H,2,6-12,16-18H2,1,3H3
InChIKeyQVAJGDOLYDKXQV-UHFFFAOYSA-N
MW358.59 g/mol
LogP5.00
Rot. Bonds5

About 1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane

1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane (PubChem CID 123741938) has the molecular formula C23H34OS and a molecular weight of 358.59 g/mol. Its IUPAC name is 1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane.

Molecular Properties

Compound Name1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane
PubChem CID123741938
Molecular FormulaC23H34OS
Molecular Weight358.59 g/mol
Exact Mass358.23
IUPAC Name1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane
SMILESC=c1c(S2(C)CCCC2)ccc(OCC2CCCCC2)c1=CC=CC
InChIInChI=1S/C23H34OS/c1-4-5-13-21-19(2)23(25(3)16-9-10-17-25)15-14-22(21)24-18-20-11-7-6-8-12-20/h4-5,13-15,20H,2,6-12,16-18H2,1,3H3
InChIKeyQVAJGDOLYDKXQV-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran
CID 123386345
1-(1,7,8,8a-Tetrahydronaphthalen-2-ylsulfanyl)-4-cyclohexyloxy-1,2,7,8-tetrahydronaphthalene
CID 123557022
1,7,8,8a-Tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-lambda4-sulfane
CID 123885244
1-(4-Butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium
CID 140711568
1-[4-(cyclohexylmethoxy)-3,4a-dimethyl-4,5-dihydro-3H-naphthalen-1-yl]-1-methylthiolane
CID 144142605
[4-(Cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium
CID 145173370
5-propan-2-yl-6-[(2S,5R)-5-(3-propan-2-yl-2H-thiopyran-4-yl)hexan-2-yl]-2H-pyran
CID 156234820
7-Methyl-8-prop-2-enyl-1-oxa-4-thiaspiro[4.5]dec-6-ene
CID 121015565
(3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene
CID 142047007
2-(Cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene
CID 145173371

Frequently Asked Questions

What is the IUPAC name of 1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane?
The IUPAC name of 1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane (CID 123741938) is 1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane.
What is the SMILES notation for 1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane?
The canonical SMILES for 1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane is C=c1c(S2(C)CCCC2)ccc(OCC2CCCCC2)c1=CC=CC.
What is the InChIKey of 1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane?
The InChIKey is QVAJGDOLYDKXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34OS/c1-4-5-13-21-19(2)23(25(3)16-9-10-17-25)15-14-22(21)24-18-20-11-7-6-8-12-20/h4-5,13-15,20H,2,6-12,16-18H2,1,3H3.
What are the key properties of 1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane?
1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane has a molecular weight of 358.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-but-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane is sourced from PubChem (CID 123741938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).