5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine

C14H26S2 — CID 59158693

IUPAC5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine
SMILESCC(C)(C)CCC1=C(C(C)(C)C)SCCS1
InChIInChI=1S/C14H26S2/c1-13(2,3)8-7-11-12(14(4,5)6)16-10-9-15-11/h7-10H2,1-6H3
InChIKeyPOVJFNJDMCOPHD-UHFFFAOYSA-N
MW258.50 g/mol
LogP5.55
Rot. Bonds2

About 5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine

5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine (PubChem CID 59158693) has the molecular formula C14H26S2 and a molecular weight of 258.50 g/mol. Its IUPAC name is 5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine
PubChem CID59158693
Molecular FormulaC14H26S2
Molecular Weight258.50 g/mol
Exact Mass258.15
IUPAC Name5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine
SMILESCC(C)(C)CCC1=C(C(C)(C)C)SCCS1
InChIInChI=1S/C14H26S2/c1-13(2,3)8-7-11-12(14(4,5)6)16-10-9-15-11/h7-10H2,1-6H3
InChIKeyPOVJFNJDMCOPHD-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.50
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine (CID 59158693) is 5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine is CC(C)(C)CCC1=C(C(C)(C)C)SCCS1.
What is the InChIKey of 5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine?
The InChIKey is POVJFNJDMCOPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S2/c1-13(2,3)8-7-11-12(14(4,5)6)16-10-9-15-11/h7-10H2,1-6H3.
What are the key properties of 5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine?
5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine has a molecular weight of 258.50 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 59158693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).