2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane

C8H12BrF3OS — CID 106493705

IUPAC2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane
SMILESFC(F)(F)C(Br)CSCC1CCCO1
InChIInChI=1S/C8H12BrF3OS/c9-7(8(10,11)12)5-14-4-6-2-1-3-13-6/h6-7H,1-5H2
InChIKeyPRVGPEZZJBDEOM-UHFFFAOYSA-N
MW293.15 g/mol
LogP3.22
Rot. Bonds4

About 2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane

2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane (PubChem CID 106493705) has the molecular formula C8H12BrF3OS and a molecular weight of 293.15 g/mol. Its IUPAC name is 2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane.

Molecular Properties

Compound Name2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane
PubChem CID106493705
Molecular FormulaC8H12BrF3OS
Molecular Weight293.15 g/mol
Exact Mass291.97
IUPAC Name2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane
SMILESFC(F)(F)C(Br)CSCC1CCCO1
InChIInChI=1S/C8H12BrF3OS/c9-7(8(10,11)12)5-14-4-6-2-1-3-13-6/h6-7H,1-5H2
InChIKeyPRVGPEZZJBDEOM-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
1-(oxolan-2-ylmethylsulfanyl)butan-2-ol
CID 103579647
2-[[2-(bromomethyl)-3-methylbutyl]sulfanylmethyl]oxolane
CID 106493716
2-[2-(bromomethyl)pentylsulfanylmethyl]oxolane
CID 106493696
2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile
CID 106495466
2-(ethenylsulfanylmethyl)oxolane
CID 19076165
1-(oxolan-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496950
2-(oxolan-2-ylmethylsulfanylmethyl)pentane-1-thiol
CID 106497624
2-methyl-3-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine
CID 106495354
2-(cyclopropylamino)-3-(oxolan-2-ylmethylsulfanyl)propanoic acid
CID 106495612
(2R)-2-(ethylsulfanylmethyl)oxane
CID 154221143
1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol
CID 131515753

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane?
The IUPAC name of 2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane (CID 106493705) is 2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane.
What is the SMILES notation for 2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane?
The canonical SMILES for 2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane is FC(F)(F)C(Br)CSCC1CCCO1.
What is the InChIKey of 2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane?
The InChIKey is PRVGPEZZJBDEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3OS/c9-7(8(10,11)12)5-14-4-6-2-1-3-13-6/h6-7H,1-5H2.
What are the key properties of 2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane?
2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane has a molecular weight of 293.15 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane is sourced from PubChem (CID 106493705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).