3-(5-bromo-2-methoxyphenyl)butane-1-thiol

C11H15BrOS — CID 83933737

IUPAC3-(5-bromo-2-methoxyphenyl)butane-1-thiol
SMILESCOc1ccc(Br)cc1C(C)CCS
InChIInChI=1S/C11H15BrOS/c1-8(5-6-14)10-7-9(12)3-4-11(10)13-2/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyMGUPGQGCABAXOV-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.88
Rot. Bonds4

About 3-(5-bromo-2-methoxyphenyl)butane-1-thiol

3-(5-bromo-2-methoxyphenyl)butane-1-thiol (PubChem CID 83933737) has the molecular formula C11H15BrOS and a molecular weight of 275.21 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)butane-1-thiol.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)butane-1-thiol
PubChem CID83933737
Molecular FormulaC11H15BrOS
Molecular Weight275.21 g/mol
Exact Mass274.00
IUPAC Name3-(5-bromo-2-methoxyphenyl)butane-1-thiol
SMILESCOc1ccc(Br)cc1C(C)CCS
InChIInChI=1S/C11H15BrOS/c1-8(5-6-14)10-7-9(12)3-4-11(10)13-2/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyMGUPGQGCABAXOV-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.88
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

2-(5-bromo-2-methoxyphenyl)-N-methylpropan-1-amine
CID 82089445
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(5-bromo-2-fluorophenyl)butane-1-thiol
CID 83933838
3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol
CID 83926790
1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine
CID 116934007
(5-bromo-2-methoxyphenyl)-(dimethylamino)methanethiol
CID 116909388
1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-ol
CID 61101002
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
N-[1-(5-bromo-2-methoxyphenyl)ethyl]hydroxylamine
CID 130061479
1-(5-bromo-2-methoxyphenyl)-2-chloropropan-1-ol
CID 116863652
(1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221153
4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene
CID 63832446

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)butane-1-thiol?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)butane-1-thiol (CID 83933737) is 3-(5-bromo-2-methoxyphenyl)butane-1-thiol.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)butane-1-thiol?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)butane-1-thiol is COc1ccc(Br)cc1C(C)CCS.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)butane-1-thiol?
The InChIKey is MGUPGQGCABAXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS/c1-8(5-6-14)10-7-9(12)3-4-11(10)13-2/h3-4,7-8,14H,5-6H2,1-2H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)butane-1-thiol?
3-(5-bromo-2-methoxyphenyl)butane-1-thiol has a molecular weight of 275.21 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)butane-1-thiol is sourced from PubChem (CID 83933737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).