[(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane

C14H26S — CID 142057314

IUPAC[(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane
SMILESCCS(C)(C)[C@H]1C=CC=C(C(C)(C)C)C1
InChIInChI=1S/C14H26S/c1-7-15(5,6)13-10-8-9-12(11-13)14(2,3)4/h8-10,13H,7,11H2,1-6H3/t13-/m0/s1
InChIKeyOVXGKHOGNOOMSJ-ZDUSSCGKSA-N
MW226.43 g/mol
LogP4.37
Rot. Bonds2

About [(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane

[(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane (PubChem CID 142057314) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is [(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane.

Molecular Properties

Compound Name[(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane
PubChem CID142057314
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name[(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane
SMILESCCS(C)(C)[C@H]1C=CC=C(C(C)(C)C)C1
InChIInChI=1S/C14H26S/c1-7-15(5,6)13-10-8-9-12(11-13)14(2,3)4/h8-10,13H,7,11H2,1-6H3/t13-/m0/s1
InChIKeyOVXGKHOGNOOMSJ-ZDUSSCGKSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane?
The IUPAC name of [(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane (CID 142057314) is [(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane.
What is the SMILES notation for [(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane?
The canonical SMILES for [(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane is CCS(C)(C)[C@H]1C=CC=C(C(C)(C)C)C1.
What is the InChIKey of [(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane?
The InChIKey is OVXGKHOGNOOMSJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26S/c1-7-15(5,6)13-10-8-9-12(11-13)14(2,3)4/h8-10,13H,7,11H2,1-6H3/t13-/m0/s1.
What are the key properties of [(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane?
[(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane has a molecular weight of 226.43 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-λ4-sulfane is sourced from PubChem (CID 142057314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).