3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol

C11H13BrF2OS — CID 106264831

IUPAC3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H13BrF2OS/c1-6(15)7(2)16-5-8-10(13)4-3-9(12)11(8)14/h3-4,6-7,15H,5H2,1-2H3
InChIKeyNWIWEVZSBXVUQZ-UHFFFAOYSA-N
MW311.19 g/mol
LogP3.73
Rot. Bonds4

About 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol

3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol (PubChem CID 106264831) has the molecular formula C11H13BrF2OS and a molecular weight of 311.19 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol
PubChem CID106264831
Molecular FormulaC11H13BrF2OS
Molecular Weight311.19 g/mol
Exact Mass309.98
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H13BrF2OS/c1-6(15)7(2)16-5-8-10(13)4-3-9(12)11(8)14/h3-4,6-7,15H,5H2,1-2H3
InChIKeyNWIWEVZSBXVUQZ-UHFFFAOYSA-N
XLogP3.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine
CID 106264259
1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
CID 106270117
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489
6-(3-bromo-2,6-difluorophenyl)-2,2-dimethylhexan-3-ol
CID 106273091
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954
4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
CID 106263499
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
CID 106262897
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran
CID 106270313
1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene
CID 106274003
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 114166996
(3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate
CID 106270613

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol (CID 106264831) is 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol is CC(O)C(C)SCc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol?
The InChIKey is NWIWEVZSBXVUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2OS/c1-6(15)7(2)16-5-8-10(13)4-3-9(12)11(8)14/h3-4,6-7,15H,5H2,1-2H3.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol?
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol has a molecular weight of 311.19 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol is sourced from PubChem (CID 106264831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).