1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene

C22H34S — CID 70017455

IUPAC1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene
SMILESCCSC1(CC2=CC=CC2)CC=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C22H34S/c1-8-23-22(16-17-11-9-10-12-17)14-13-18(20(2,3)4)15-19(22)21(5,6)7/h9-11,13,15H,8,12,14,16H2,1-7H3
InChIKeyWORQYJMJHZPXAD-UHFFFAOYSA-N
MW330.58 g/mol
LogP7.10
Rot. Bonds4

About 1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene

1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene (PubChem CID 70017455) has the molecular formula C22H34S and a molecular weight of 330.58 g/mol. Its IUPAC name is 1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene
PubChem CID70017455
Molecular FormulaC22H34S
Molecular Weight330.58 g/mol
Exact Mass330.24
IUPAC Name1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene
SMILESCCSC1(CC2=CC=CC2)CC=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C22H34S/c1-8-23-22(16-17-11-9-10-12-17)14-13-18(20(2,3)4)15-19(22)21(5,6)7/h9-11,13,15H,8,12,14,16H2,1-7H3
InChIKeyWORQYJMJHZPXAD-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.58
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene (CID 70017455) is 1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene is CCSC1(CC2=CC=CC2)CC=C(C(C)(C)C)C=C1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene?
The InChIKey is WORQYJMJHZPXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34S/c1-8-23-22(16-17-11-9-10-12-17)14-13-18(20(2,3)4)15-19(22)21(5,6)7/h9-11,13,15H,8,12,14,16H2,1-7H3.
What are the key properties of 1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene?
1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene has a molecular weight of 330.58 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 70017455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).