6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene

C26H34Br2S2 — CID 67747371

IUPAC6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene
SMILESCCC1(CC)CCSc2ccc(Br)cc21.CCc1cc2c(cc1Br)C(C)(C)CCS2
InChIInChI=1S/2C13H17BrS/c1-4-9-7-12-10(8-11(9)14)13(2,3)5-6-15-12;1-3-13(4-2)7-8-15-12-6-5-10(14)9-11(12)13/h7-8H,4-6H2,1-3H3;5-6,9H,3-4,7-8H2,1-2H3
InChIKeyKYJJNFJZCBMNOP-UHFFFAOYSA-N
MW570.50 g/mol
LogP9.79
Rot. Bonds3

About 6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene

6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene (PubChem CID 67747371) has the molecular formula C26H34Br2S2 and a molecular weight of 570.50 g/mol. Its IUPAC name is 6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene.

Molecular Properties

Compound Name6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene
PubChem CID67747371
Molecular FormulaC26H34Br2S2
Molecular Weight570.50 g/mol
Exact Mass568.05
IUPAC Name6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene
SMILESCCC1(CC)CCSc2ccc(Br)cc21.CCc1cc2c(cc1Br)C(C)(C)CCS2
InChIInChI=1S/2C13H17BrS/c1-4-9-7-12-10(8-11(9)14)13(2,3)5-6-15-12;1-3-13(4-2)7-8-15-12-6-5-10(14)9-11(12)13/h7-8H,4-6H2,1-3H3;5-6,9H,3-4,7-8H2,1-2H3
InChIKeyKYJJNFJZCBMNOP-UHFFFAOYSA-N
XLogP9.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene?
The IUPAC name of 6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene (CID 67747371) is 6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene.
What is the SMILES notation for 6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene?
The canonical SMILES for 6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene is CCC1(CC)CCSc2ccc(Br)cc21.CCc1cc2c(cc1Br)C(C)(C)CCS2.
What is the InChIKey of 6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene?
The InChIKey is KYJJNFJZCBMNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17BrS/c1-4-9-7-12-10(8-11(9)14)13(2,3)5-6-15-12;1-3-13(4-2)7-8-15-12-6-5-10(14)9-11(12)13/h7-8H,4-6H2,1-3H3;5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene?
6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene has a molecular weight of 570.50 g/mol, XLogP of 9.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,4-diethyl-2,3-dihydrothiochromene;6-bromo-7-ethyl-4,4-dimethyl-2,3-dihydrothiochromene is sourced from PubChem (CID 67747371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).