6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene

C17H24OS — CID 87975937

IUPAC6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene
SMILESCCCCOC1(SC2=CCC=C2)CC=C(C)C=C1C
InChIInChI=1S/C17H24OS/c1-4-5-12-18-17(19-16-8-6-7-9-16)11-10-14(2)13-15(17)3/h6,8-10,13H,4-5,7,11-12H2,1-3H3
InChIKeyCZUHRZKCDPMKBH-UHFFFAOYSA-N
MW276.44 g/mol
LogP5.37
Rot. Bonds6

About 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene

6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene (PubChem CID 87975937) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene
PubChem CID87975937
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene
SMILESCCCCOC1(SC2=CCC=C2)CC=C(C)C=C1C
InChIInChI=1S/C17H24OS/c1-4-5-12-18-17(19-16-8-6-7-9-16)11-10-14(2)13-15(17)3/h6,8-10,13H,4-5,7,11-12H2,1-3H3
InChIKeyCZUHRZKCDPMKBH-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene?
The IUPAC name of 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene (CID 87975937) is 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene is CCCCOC1(SC2=CCC=C2)CC=C(C)C=C1C.
What is the InChIKey of 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene?
The InChIKey is CZUHRZKCDPMKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24OS/c1-4-5-12-18-17(19-16-8-6-7-9-16)11-10-14(2)13-15(17)3/h6,8-10,13H,4-5,7,11-12H2,1-3H3.
What are the key properties of 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene?
6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene has a molecular weight of 276.44 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 87975937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).