1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine

C16H14BrClS — CID 134385421

IUPAC1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine
SMILESCC1c2ccccc2SCCc2c1ccc(Cl)c2Br
InChIInChI=1S/C16H14BrClS/c1-10-11-6-7-14(18)16(17)13(11)8-9-19-15-5-3-2-4-12(10)15/h2-7,10H,8-9H2,1H3
InChIKeyDTYMHTMXMOFZSY-UHFFFAOYSA-N
MW353.71 g/mol
LogP5.90
Rot. Bonds

About 1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine

1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine (PubChem CID 134385421) has the molecular formula C16H14BrClS and a molecular weight of 353.71 g/mol. Its IUPAC name is 1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine.

Molecular Properties

Compound Name1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine
PubChem CID134385421
Molecular FormulaC16H14BrClS
Molecular Weight353.71 g/mol
Exact Mass351.97
IUPAC Name1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine
SMILESCC1c2ccccc2SCCc2c1ccc(Cl)c2Br
InChIInChI=1S/C16H14BrClS/c1-10-11-6-7-14(18)16(17)13(11)8-9-19-15-5-3-2-4-12(10)15/h2-7,10H,8-9H2,1H3
InChIKeyDTYMHTMXMOFZSY-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.71
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine?
The IUPAC name of 1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine (CID 134385421) is 1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine.
What is the SMILES notation for 1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine?
The canonical SMILES for 1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine is CC1c2ccccc2SCCc2c1ccc(Cl)c2Br.
What is the InChIKey of 1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine?
The InChIKey is DTYMHTMXMOFZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClS/c1-10-11-6-7-14(18)16(17)13(11)8-9-19-15-5-3-2-4-12(10)15/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine?
1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine has a molecular weight of 353.71 g/mol, XLogP of 5.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine is sourced from PubChem (CID 134385421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).