3-(3-bromophenoxy)propane-1-thiol

C9H11BrOS — CID 79019350

IUPAC3-(3-bromophenoxy)propane-1-thiol
SMILESSCCCOc1cccc(Br)c1
InChIInChI=1S/C9H11BrOS/c10-8-3-1-4-9(7-8)11-5-2-6-12/h1,3-4,7,12H,2,5-6H2
InChIKeyUGZIXTCAAUZPQV-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.15
Rot. Bonds4

About 3-(3-bromophenoxy)propane-1-thiol

3-(3-bromophenoxy)propane-1-thiol (PubChem CID 79019350) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 3-(3-bromophenoxy)propane-1-thiol.

Molecular Properties

Compound Name3-(3-bromophenoxy)propane-1-thiol
PubChem CID79019350
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name3-(3-bromophenoxy)propane-1-thiol
SMILESSCCCOc1cccc(Br)c1
InChIInChI=1S/C9H11BrOS/c10-8-3-1-4-9(7-8)11-5-2-6-12/h1,3-4,7,12H,2,5-6H2
InChIKeyUGZIXTCAAUZPQV-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.15
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

1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
1-bromo-3-hex-5-enoxybenzene
CID 146004224
3-phenoxypropane-1-thiol
CID 18792707
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
1-bromo-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103409891
4-(3-bromophenoxy)butanethioamide
CID 24706403
1-bromo-3-(10,10,10-trifluorodecoxy)benzene
CID 151626696
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130
4-[2-(3-bromophenoxy)ethoxy]-1,2-dichlorobenzene
CID 60626996
1-bromo-3-[2-[3-(chloromethyl)phenoxy]ethoxy]benzene
CID 55224568
9-(3-bromophenoxy)nonane-1-sulfonamide
CID 105343891

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)propane-1-thiol?
The IUPAC name of 3-(3-bromophenoxy)propane-1-thiol (CID 79019350) is 3-(3-bromophenoxy)propane-1-thiol.
What is the SMILES notation for 3-(3-bromophenoxy)propane-1-thiol?
The canonical SMILES for 3-(3-bromophenoxy)propane-1-thiol is SCCCOc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenoxy)propane-1-thiol?
The InChIKey is UGZIXTCAAUZPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c10-8-3-1-4-9(7-8)11-5-2-6-12/h1,3-4,7,12H,2,5-6H2.
What are the key properties of 3-(3-bromophenoxy)propane-1-thiol?
3-(3-bromophenoxy)propane-1-thiol has a molecular weight of 247.16 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)propane-1-thiol is sourced from PubChem (CID 79019350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).