2-[(3-bromophenyl)methoxymethyl]butane-1-thiol

C12H17BrOS — CID 82827411

IUPAC2-[(3-bromophenyl)methoxymethyl]butane-1-thiol
SMILESCCC(CS)COCc1cccc(Br)c1
InChIInChI=1S/C12H17BrOS/c1-2-10(9-15)7-14-8-11-4-3-5-12(13)6-11/h3-6,10,15H,2,7-9H2,1H3
InChIKeyRHYCFFNAOAWUMI-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.92
Rot. Bonds6

About 2-[(3-bromophenyl)methoxymethyl]butane-1-thiol

2-[(3-bromophenyl)methoxymethyl]butane-1-thiol (PubChem CID 82827411) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methoxymethyl]butane-1-thiol.

Molecular Properties

Compound Name2-[(3-bromophenyl)methoxymethyl]butane-1-thiol
PubChem CID82827411
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name2-[(3-bromophenyl)methoxymethyl]butane-1-thiol
SMILESCCC(CS)COCc1cccc(Br)c1
InChIInChI=1S/C12H17BrOS/c1-2-10(9-15)7-14-8-11-4-3-5-12(13)6-11/h3-6,10,15H,2,7-9H2,1H3
InChIKeyRHYCFFNAOAWUMI-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

1-bromo-3-(propoxymethyl)benzene
CID 57057286
3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
CID 82827092
1-[(3-bromophenyl)methoxy]-3-(methylamino)propan-2-ol
CID 82828408
3-[(3-bromophenyl)methoxy]-2-methyl-N-propylpropan-1-amine
CID 103075001
4-[(3-bromophenyl)methoxy]butane-1-thiol
CID 82826547
methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate
CID 82828519
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649
1-bromo-3-(3,3-diethoxypropoxymethyl)benzene
CID 82826684
1-bromo-3-(4-methylpentoxymethyl)benzene
CID 55219648
[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
2-[(3-bromophenyl)methoxy]ethanethioamide
CID 82827061
1-(3-aminophenyl)-2-[(3-bromophenyl)methoxy]ethanol
CID 82828468

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methoxymethyl]butane-1-thiol?
The IUPAC name of 2-[(3-bromophenyl)methoxymethyl]butane-1-thiol (CID 82827411) is 2-[(3-bromophenyl)methoxymethyl]butane-1-thiol.
What is the SMILES notation for 2-[(3-bromophenyl)methoxymethyl]butane-1-thiol?
The canonical SMILES for 2-[(3-bromophenyl)methoxymethyl]butane-1-thiol is CCC(CS)COCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methoxymethyl]butane-1-thiol?
The InChIKey is RHYCFFNAOAWUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-2-10(9-15)7-14-8-11-4-3-5-12(13)6-11/h3-6,10,15H,2,7-9H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methoxymethyl]butane-1-thiol?
2-[(3-bromophenyl)methoxymethyl]butane-1-thiol has a molecular weight of 289.24 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methoxymethyl]butane-1-thiol is sourced from PubChem (CID 82827411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).