2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene

C18H30OS — CID 145173371

IUPAC2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene
SMILESCCCCCSC1C=CC(OCC2CCCCC2)=CC1
InChIInChI=1S/C18H30OS/c1-2-3-7-14-20-18-12-10-17(11-13-18)19-15-16-8-5-4-6-9-16/h10-12,16,18H,2-9,13-15H2,1H3
InChIKeyOJVBTVYBTYUHCA-UHFFFAOYSA-N
MW294.50 g/mol
LogP5.72
Rot. Bonds8

About 2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene

2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene (PubChem CID 145173371) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene
PubChem CID145173371
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene
SMILESCCCCCSC1C=CC(OCC2CCCCC2)=CC1
InChIInChI=1S/C18H30OS/c1-2-3-7-14-20-18-12-10-17(11-13-18)19-15-16-8-5-4-6-9-16/h10-12,16,18H,2-9,13-15H2,1H3
InChIKeyOJVBTVYBTYUHCA-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 55.72
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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Related Compounds

(2Z,3Z)-3-[(Z)-2-(cyclohexylmethoxy)-3-fluoroprop-2-enylidene]-2-(fluoromethylidene)thiane
CID 144203457
[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxycyclohexane
CID 15530594
[(1Z,3Z)-1-cyclohexyl-7-methyl-2-methylsulfanylocta-1,3-dien-3-yl]oxycyclohexane
CID 134920907
1-(1,7,8,8a-Tetrahydronaphthalen-2-ylsulfanyl)-4-cyclohexyloxy-1,2,7,8-tetrahydronaphthalene
CID 123557022
1-[5-But-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane
CID 123741938
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
[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
[(3Z,5Z)-7-ethyl-5-methylsulfanylundeca-3,5-dien-4-yl]oxycyclohexane
CID 15530595
(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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene (CID 145173371) is 2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene is CCCCCSC1C=CC(OCC2CCCCC2)=CC1.
What is the InChIKey of 2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene?
The InChIKey is OJVBTVYBTYUHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30OS/c1-2-3-7-14-20-18-12-10-17(11-13-18)19-15-16-8-5-4-6-9-16/h10-12,16,18H,2-9,13-15H2,1H3.
What are the key properties of 2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene?
2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene has a molecular weight of 294.50 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 145173371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).