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

C16H22OS — CID 87976332

IUPAC6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene
SMILESCCCCOC1(SC2=CCC=C2)CC=CC=C1C
InChIInChI=1S/C16H22OS/c1-3-4-13-17-16(12-8-7-9-14(16)2)18-15-10-5-6-11-15/h5,7-11H,3-4,6,12-13H2,1-2H3
InChIKeyPBGIYHDCHXSHQN-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.98
Rot. Bonds6

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

6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene (PubChem CID 87976332) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene
PubChem CID87976332
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene
SMILESCCCCOC1(SC2=CCC=C2)CC=CC=C1C
InChIInChI=1S/C16H22OS/c1-3-4-13-17-16(12-8-7-9-14(16)2)18-15-10-5-6-11-15/h5,7-11H,3-4,6,12-13H2,1-2H3
InChIKeyPBGIYHDCHXSHQN-UHFFFAOYSA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.98
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-methylcyclohexa-1,3-diene?
The IUPAC name of 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene (CID 87976332) is 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene is CCCCOC1(SC2=CCC=C2)CC=CC=C1C.
What is the InChIKey of 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene?
The InChIKey is PBGIYHDCHXSHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-3-4-13-17-16(12-8-7-9-14(16)2)18-15-10-5-6-11-15/h5,7-11H,3-4,6,12-13H2,1-2H3.
What are the key properties of 6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene?
6-butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene has a molecular weight of 262.42 g/mol, XLogP of 4.98, 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-methylcyclohexa-1,3-diene is sourced from PubChem (CID 87976332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).