4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol

C10H11BrF2OS — CID 107102524

IUPAC4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol
SMILESFc1cc(Br)cc(OCCCCS)c1F
InChIInChI=1S/C10H11BrF2OS/c11-7-5-8(12)10(13)9(6-7)14-3-1-2-4-15/h5-6,15H,1-4H2
InChIKeyZWGCXOXZTRRIPB-UHFFFAOYSA-N
MW297.16 g/mol
LogP3.82
Rot. Bonds5

About 4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol

4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol (PubChem CID 107102524) has the molecular formula C10H11BrF2OS and a molecular weight of 297.16 g/mol. Its IUPAC name is 4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol.

Molecular Properties

Compound Name4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol
PubChem CID107102524
Molecular FormulaC10H11BrF2OS
Molecular Weight297.16 g/mol
Exact Mass295.97
IUPAC Name4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol
SMILESFc1cc(Br)cc(OCCCCS)c1F
InChIInChI=1S/C10H11BrF2OS/c11-7-5-8(12)10(13)9(6-7)14-3-1-2-4-15/h5-6,15H,1-4H2
InChIKeyZWGCXOXZTRRIPB-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
5-bromo-1,2-difluoro-3-(4,4,4-trifluorobutoxy)benzene
CID 107098654
5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene
CID 107098739
5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene
CID 107098938
5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
CID 107098584
5-bromo-1-but-3-ynoxy-2,3-difluorobenzene
CID 107098780
2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline
CID 107097705
5-(5-bromo-2,3-difluorophenoxy)pentan-2-one
CID 107100400
N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 107101304
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclopropanamine
CID 107100647
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclohexanamine
CID 107101679
5-(5-bromo-2-methylphenoxy)pentane-1-thiol
CID 107287321

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol?
The IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol (CID 107102524) is 4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol.
What is the SMILES notation for 4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol?
The canonical SMILES for 4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol is Fc1cc(Br)cc(OCCCCS)c1F.
What is the InChIKey of 4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol?
The InChIKey is ZWGCXOXZTRRIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2OS/c11-7-5-8(12)10(13)9(6-7)14-3-1-2-4-15/h5-6,15H,1-4H2.
What are the key properties of 4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol?
4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol has a molecular weight of 297.16 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol is sourced from PubChem (CID 107102524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).