6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene

C18H26S — CID 70018733

IUPAC6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene
SMILESCCCCSC1(CC2=CC=CC2)CC=C(C)C=C1C
InChIInChI=1S/C18H26S/c1-4-5-12-19-18(14-17-8-6-7-9-17)11-10-15(2)13-16(18)3/h6-8,10,13H,4-5,9,11-12,14H2,1-3H3
InChIKeyMZMVVFWUYVQBAL-UHFFFAOYSA-N
MW274.47 g/mol
LogP5.83
Rot. Bonds6

About 6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene

6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene (PubChem CID 70018733) has the molecular formula C18H26S and a molecular weight of 274.47 g/mol. Its IUPAC name is 6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene
PubChem CID70018733
Molecular FormulaC18H26S
Molecular Weight274.47 g/mol
Exact Mass274.18
IUPAC Name6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene
SMILESCCCCSC1(CC2=CC=CC2)CC=C(C)C=C1C
InChIInChI=1S/C18H26S/c1-4-5-12-19-18(14-17-8-6-7-9-17)11-10-15(2)13-16(18)3/h6-8,10,13H,4-5,9,11-12,14H2,1-3H3
InChIKeyMZMVVFWUYVQBAL-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.47
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene?
The IUPAC name of 6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene (CID 70018733) is 6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene is CCCCSC1(CC2=CC=CC2)CC=C(C)C=C1C.
What is the InChIKey of 6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene?
The InChIKey is MZMVVFWUYVQBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26S/c1-4-5-12-19-18(14-17-8-6-7-9-17)11-10-15(2)13-16(18)3/h6-8,10,13H,4-5,9,11-12,14H2,1-3H3.
What are the key properties of 6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene?
6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene has a molecular weight of 274.47 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70018733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).