2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine

C12H13BrOS2 — CID 11162896

IUPAC2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine
SMILESCOc1ccc(C2=C(Br)SCCCS2)cc1
InChIInChI=1S/C12H13BrOS2/c1-14-10-5-3-9(4-6-10)11-12(13)16-8-2-7-15-11/h3-6H,2,7-8H2,1H3
InChIKeyQSTOVMBMVVBHBC-UHFFFAOYSA-N
MW317.27 g/mol
LogP4.59
Rot. Bonds2

About 2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine

2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine (PubChem CID 11162896) has the molecular formula C12H13BrOS2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine.

Molecular Properties

Compound Name2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine
PubChem CID11162896
Molecular FormulaC12H13BrOS2
Molecular Weight317.27 g/mol
Exact Mass315.96
IUPAC Name2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine
SMILESCOc1ccc(C2=C(Br)SCCCS2)cc1
InChIInChI=1S/C12H13BrOS2/c1-14-10-5-3-9(4-6-10)11-12(13)16-8-2-7-15-11/h3-6H,2,7-8H2,1H3
InChIKeyQSTOVMBMVVBHBC-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-(4-methoxyphenyl)-1H-indene
CID 157190744
1-methoxy-4-[2-(4-methoxyphenyl)cyclopropen-1-yl]benzene
CID 86037545
(3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 59446081
2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile
CID 132561882
5-bromo-2-(4-methoxyphenyl)-1,3-thiazol-4-amine
CID 116864276
1-(113C)methoxy-4-methylbenzene
CID 166176950
2,5-dibromo-3-(4-methoxyphenyl)thiophene
CID 12772916
3-bromo-4-(4-methoxyphenyl)-2,5-dimethylthiophene
CID 134832933
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334
5,6-bis(4-methoxyphenyl)tetrathiine
CID 102027357
1-methoxy-4-(2-phenylcyclopenten-1-yl)benzene
CID 13444266

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine?
The IUPAC name of 2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine (CID 11162896) is 2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine.
What is the SMILES notation for 2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine?
The canonical SMILES for 2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine is COc1ccc(C2=C(Br)SCCCS2)cc1.
What is the InChIKey of 2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine?
The InChIKey is QSTOVMBMVVBHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS2/c1-14-10-5-3-9(4-6-10)11-12(13)16-8-2-7-15-11/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine?
2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine has a molecular weight of 317.27 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(4-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine is sourced from PubChem (CID 11162896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).