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

C18H26S — CID 70015880

IUPAC6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene
SMILESCC1=CCC(CC2=CC=CC2)(SC(C)(C)C)C(C)=C1
InChIInChI=1S/C18H26S/c1-14-10-11-18(15(2)12-14,19-17(3,4)5)13-16-8-6-7-9-16/h6-8,10,12H,9,11,13H2,1-5H3
InChIKeyFSVPDLBXEHITGA-UHFFFAOYSA-N
MW274.47 g/mol
LogP5.83
Rot. Bonds3

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

6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene (PubChem CID 70015880) has the molecular formula C18H26S and a molecular weight of 274.47 g/mol. Its IUPAC name is 6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene
PubChem CID70015880
Molecular FormulaC18H26S
Molecular Weight274.47 g/mol
Exact Mass274.18
IUPAC Name6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene
SMILESCC1=CCC(CC2=CC=CC2)(SC(C)(C)C)C(C)=C1
InChIInChI=1S/C18H26S/c1-14-10-11-18(15(2)12-14,19-17(3,4)5)13-16-8-6-7-9-16/h6-8,10,12H,9,11,13H2,1-5H3
InChIKeyFSVPDLBXEHITGA-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene?
The IUPAC name of 6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene (CID 70015880) is 6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene is CC1=CCC(CC2=CC=CC2)(SC(C)(C)C)C(C)=C1.
What is the InChIKey of 6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene?
The InChIKey is FSVPDLBXEHITGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26S/c1-14-10-11-18(15(2)12-14,19-17(3,4)5)13-16-8-6-7-9-16/h6-8,10,12H,9,11,13H2,1-5H3.
What are the key properties of 6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene?
6-tert-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, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70015880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).