4-[(3-bromophenyl)methoxy]butane-1-thiol

C11H15BrOS — CID 82826547

IUPAC4-[(3-bromophenyl)methoxy]butane-1-thiol
SMILESSCCCCOCc1cccc(Br)c1
InChIInChI=1S/C11H15BrOS/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-14/h3-5,8,14H,1-2,6-7,9H2
InChIKeyFAWUTGWFJURPKQ-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.68
Rot. Bonds6

About 4-[(3-bromophenyl)methoxy]butane-1-thiol

4-[(3-bromophenyl)methoxy]butane-1-thiol (PubChem CID 82826547) has the molecular formula C11H15BrOS and a molecular weight of 275.21 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methoxy]butane-1-thiol.

Molecular Properties

Compound Name4-[(3-bromophenyl)methoxy]butane-1-thiol
PubChem CID82826547
Molecular FormulaC11H15BrOS
Molecular Weight275.21 g/mol
Exact Mass274.00
IUPAC Name4-[(3-bromophenyl)methoxy]butane-1-thiol
SMILESSCCCCOCc1cccc(Br)c1
InChIInChI=1S/C11H15BrOS/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-14/h3-5,8,14H,1-2,6-7,9H2
InChIKeyFAWUTGWFJURPKQ-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 82828091
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CID 55219648
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
1-bromo-3-(propoxymethyl)benzene
CID 57057286
5-[(3-bromophenyl)methoxy]pentane-1-sulfonamide
CID 82826620
3-[(3-bromophenyl)methoxy]propane-1-sulfonamide
CID 82826920
6-[(3-bromophenyl)methoxy]hexan-3-one
CID 106802152
3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
CID 82827092
[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
3-[3-[(3-bromophenyl)methoxy]propoxy]benzonitrile
CID 82807937
2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole
CID 82823971

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methoxy]butane-1-thiol?
The IUPAC name of 4-[(3-bromophenyl)methoxy]butane-1-thiol (CID 82826547) is 4-[(3-bromophenyl)methoxy]butane-1-thiol.
What is the SMILES notation for 4-[(3-bromophenyl)methoxy]butane-1-thiol?
The canonical SMILES for 4-[(3-bromophenyl)methoxy]butane-1-thiol is SCCCCOCc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methoxy]butane-1-thiol?
The InChIKey is FAWUTGWFJURPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-14/h3-5,8,14H,1-2,6-7,9H2.
What are the key properties of 4-[(3-bromophenyl)methoxy]butane-1-thiol?
4-[(3-bromophenyl)methoxy]butane-1-thiol has a molecular weight of 275.21 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methoxy]butane-1-thiol is sourced from PubChem (CID 82826547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).