1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene

C22H34S — CID 22555383

IUPAC1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene
SMILESCC1=CCC(SC(C)C)(C(C)(C)C2=CCC=C2)C(C(C)(C)C)=C1
InChIInChI=1S/C22H34S/c1-16(2)23-22(21(7,8)18-11-9-10-12-18)14-13-17(3)15-19(22)20(4,5)6/h9,11-13,15-16H,10,14H2,1-8H3
InChIKeyTXUZADAPYDJZCZ-UHFFFAOYSA-N
MW330.58 g/mol
LogP7.10
Rot. Bonds4

About 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene

1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene (PubChem CID 22555383) has the molecular formula C22H34S and a molecular weight of 330.58 g/mol. Its IUPAC name is 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene
PubChem CID22555383
Molecular FormulaC22H34S
Molecular Weight330.58 g/mol
Exact Mass330.24
IUPAC Name1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene
SMILESCC1=CCC(SC(C)C)(C(C)(C)C2=CCC=C2)C(C(C)(C)C)=C1
InChIInChI=1S/C22H34S/c1-16(2)23-22(21(7,8)18-11-9-10-12-18)14-13-17(3)15-19(22)20(4,5)6/h9,11-13,15-16H,10,14H2,1-8H3
InChIKeyTXUZADAPYDJZCZ-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-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene (CID 22555383) is 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene is CC1=CCC(SC(C)C)(C(C)(C)C2=CCC=C2)C(C(C)(C)C)=C1.
What is the InChIKey of 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene?
The InChIKey is TXUZADAPYDJZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34S/c1-16(2)23-22(21(7,8)18-11-9-10-12-18)14-13-17(3)15-19(22)20(4,5)6/h9,11-13,15-16H,10,14H2,1-8H3.
What are the key properties of 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene?
1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-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-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 22555383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).