3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol

C12H17BrOS — CID 82827092

IUPAC3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
SMILESCC(C)(CS)COCc1cccc(Br)c1
InChIInChI=1S/C12H17BrOS/c1-12(2,9-15)8-14-7-10-4-3-5-11(13)6-10/h3-6,15H,7-9H2,1-2H3
InChIKeyKVKTXBISLBMOGZ-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.92
Rot. Bonds5

About 3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol

3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol (PubChem CID 82827092) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol.

Molecular Properties

Compound Name3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
PubChem CID82827092
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
SMILESCC(C)(CS)COCc1cccc(Br)c1
InChIInChI=1S/C12H17BrOS/c1-12(2,9-15)8-14-7-10-4-3-5-11(13)6-10/h3-6,15H,7-9H2,1-2H3
InChIKeyKVKTXBISLBMOGZ-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.92
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

3-[(3-bromophenyl)methoxy]-2,2-dimethylpropan-1-amine
CID 82825243
3-[(4-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
CID 82827410
3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-sulfonamide
CID 82827332
1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one
CID 101476488
1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
CID 82827323
1-bromo-3-(propoxymethyl)benzene
CID 57057286
4-[(3-bromophenyl)methoxy]butane-1-thiol
CID 82826547
2-[(3-bromophenyl)methoxymethyl]butane-1-thiol
CID 82827411
2-[(3-bromophenyl)methoxymethyl]-2-ethylbutane-1-sulfonamide
CID 82826695
[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
6-[(3-bromophenyl)methoxy]hexan-3-one
CID 106802152
3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol
CID 171079478

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol?
The IUPAC name of 3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol (CID 82827092) is 3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol.
What is the SMILES notation for 3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol?
The canonical SMILES for 3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol is CC(C)(CS)COCc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol?
The InChIKey is KVKTXBISLBMOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-12(2,9-15)8-14-7-10-4-3-5-11(13)6-10/h3-6,15H,7-9H2,1-2H3.
What are the key properties of 3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol?
3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol has a molecular weight of 289.24 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol is sourced from PubChem (CID 82827092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).