6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine

C14H20S2 — CID 59480282

IUPAC6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine
SMILESCC(C)c1cc2c(cc1C(C)C)SCCS2
InChIInChI=1S/C14H20S2/c1-9(2)11-7-13-14(16-6-5-15-13)8-12(11)10(3)4/h7-10H,5-6H2,1-4H3
InChIKeyMCPDVEPHRKXCOX-UHFFFAOYSA-N
MW252.45 g/mol
LogP5.13
Rot. Bonds2

About 6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine

6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine (PubChem CID 59480282) has the molecular formula C14H20S2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine.

Molecular Properties

Compound Name6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine
PubChem CID59480282
Molecular FormulaC14H20S2
Molecular Weight252.45 g/mol
Exact Mass252.10
IUPAC Name6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine
SMILESCC(C)c1cc2c(cc1C(C)C)SCCS2
InChIInChI=1S/C14H20S2/c1-9(2)11-7-13-14(16-6-5-15-13)8-12(11)10(3)4/h7-10H,5-6H2,1-4H3
InChIKeyMCPDVEPHRKXCOX-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine?
The IUPAC name of 6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine (CID 59480282) is 6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine.
What is the SMILES notation for 6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine?
The canonical SMILES for 6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine is CC(C)c1cc2c(cc1C(C)C)SCCS2.
What is the InChIKey of 6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine?
The InChIKey is MCPDVEPHRKXCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S2/c1-9(2)11-7-13-14(16-6-5-15-13)8-12(11)10(3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of 6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine?
6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine has a molecular weight of 252.45 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzodithiine is sourced from PubChem (CID 59480282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).