3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol

C14H12BrClOS — CID 59243813

IUPAC3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol
SMILESCc1cc(S)c(OCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C14H12BrClOS/c1-9-6-11(15)14(13(18)7-9)17-8-10-4-2-3-5-12(10)16/h2-7,18H,8H2,1H3
InChIKeyWNNRQOHYXPIWHD-UHFFFAOYSA-N
MW343.67 g/mol
LogP5.28
Rot. Bonds3

About 3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol

3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol (PubChem CID 59243813) has the molecular formula C14H12BrClOS and a molecular weight of 343.67 g/mol. Its IUPAC name is 3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol.

Molecular Properties

Compound Name3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol
PubChem CID59243813
Molecular FormulaC14H12BrClOS
Molecular Weight343.67 g/mol
Exact Mass341.95
IUPAC Name3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol
SMILESCc1cc(S)c(OCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C14H12BrClOS/c1-9-6-11(15)14(13(18)7-9)17-8-10-4-2-3-5-12(10)16/h2-7,18H,8H2,1H3
InChIKeyWNNRQOHYXPIWHD-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.67
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-[(2-chlorophenyl)methoxy]-3,5-dimethylbenzene
CID 58352129
1-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741801
2-bromo-5-[(2-chlorophenyl)methoxy]-1,3-dimethylbenzene
CID 107723647
5-bromo-2-[(2-chlorophenyl)methoxy]-3-methylbenzaldehyde
CID 112620643
ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682296
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]benzohydrazide
CID 91685973
6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxybenzaldehyde
CID 66528864
N-[[3-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499927
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721356
2-chloro-5-[(2-chlorophenyl)methoxy]-1,3-dimethylbenzene
CID 19168424

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol?
The IUPAC name of 3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol (CID 59243813) is 3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol.
What is the SMILES notation for 3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol?
The canonical SMILES for 3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol is Cc1cc(S)c(OCc2ccccc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol?
The InChIKey is WNNRQOHYXPIWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClOS/c1-9-6-11(15)14(13(18)7-9)17-8-10-4-2-3-5-12(10)16/h2-7,18H,8H2,1H3.
What are the key properties of 3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol?
3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol has a molecular weight of 343.67 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylbenzenethiol is sourced from PubChem (CID 59243813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).