2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane

C14H26S2 — CID 22421081

IUPAC2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane
SMILESCC(C)(C)/C=C/C1(C(C)(C)C)SCCCS1
InChIInChI=1S/C14H26S2/c1-12(2,3)8-9-14(13(4,5)6)15-10-7-11-16-14/h8-9H,7,10-11H2,1-6H3/b9-8+
InChIKeyRDQCBSMBXQMFOY-CMDGGOBGSA-N
MW258.50 g/mol
LogP5.20
Rot. Bonds1

About 2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane

2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane (PubChem CID 22421081) has the molecular formula C14H26S2 and a molecular weight of 258.50 g/mol. Its IUPAC name is 2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane.

Molecular Properties

Compound Name2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane
PubChem CID22421081
Molecular FormulaC14H26S2
Molecular Weight258.50 g/mol
Exact Mass258.15
IUPAC Name2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane
SMILESCC(C)(C)/C=C/C1(C(C)(C)C)SCCCS1
InChIInChI=1S/C14H26S2/c1-12(2,3)8-9-14(13(4,5)6)15-10-7-11-16-14/h8-9H,7,10-11H2,1-6H3/b9-8+
InChIKeyRDQCBSMBXQMFOY-CMDGGOBGSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane?
The IUPAC name of 2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane (CID 22421081) is 2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane.
What is the SMILES notation for 2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane?
The canonical SMILES for 2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane is CC(C)(C)/C=C/C1(C(C)(C)C)SCCCS1.
What is the InChIKey of 2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane?
The InChIKey is RDQCBSMBXQMFOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H26S2/c1-12(2,3)8-9-14(13(4,5)6)15-10-7-11-16-14/h8-9H,7,10-11H2,1-6H3/b9-8+.
What are the key properties of 2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane?
2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane has a molecular weight of 258.50 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane is sourced from PubChem (CID 22421081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).