2-bromothiane 1-oxide

C5H9BrOS — CID 44631571

IUPAC2-bromothiane 1-oxide
SMILESO=S1CCCCC1Br
InChIInChI=1S/C5H9BrOS/c6-5-3-1-2-4-8(5)7/h5H,1-4H2
InChIKeyNLNRSBZKOIDSBG-UHFFFAOYSA-N
MW197.10 g/mol
LogP1.64
Rot. Bonds

About 2-bromothiane 1-oxide

2-bromothiane 1-oxide (PubChem CID 44631571) has the molecular formula C5H9BrOS and a molecular weight of 197.10 g/mol. Its IUPAC name is 2-bromothiane 1-oxide.

Molecular Properties

Compound Name2-bromothiane 1-oxide
PubChem CID44631571
Molecular FormulaC5H9BrOS
Molecular Weight197.10 g/mol
Exact Mass195.96
IUPAC Name2-bromothiane 1-oxide
SMILESO=S1CCCCC1Br
InChIInChI=1S/C5H9BrOS/c6-5-3-1-2-4-8(5)7/h5H,1-4H2
InChIKeyNLNRSBZKOIDSBG-UHFFFAOYSA-N
XLogP1.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.10
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromotetrahydro-2H-thiopyran-1,1-dioxide
CID 61563259
3-bromotetrahydro-2H-thiopyran 1,1-dioxide
CID 63922873
3-Bromo-1lambda4-thian-1-one
CID 91654527
1-Bromo-3-ethylsulfinylpropane
CID 129923554
1-Bromo-3-propan-2-ylsulfinylpropane
CID 129986430
1-Bromo-3-propylsulfinylpropane
CID 129986431
1-Bromo-5-methylsulfinylpentane
CID 130998357
1-Bromo-4-propan-2-ylsulfinylbutane
CID 134927699
1-Bromo-5-ethylsulfinylpentane
CID 134927700
1-Bromo-4-ethylsulfinylbutane
CID 134928730
1-Bromo-4-propylsulfinylbutane
CID 134995292
2-Bromothiane
CID 23349500

Frequently Asked Questions

What is the IUPAC name of 2-bromothiane 1-oxide?
The IUPAC name of 2-bromothiane 1-oxide (CID 44631571) is 2-bromothiane 1-oxide.
What is the SMILES notation for 2-bromothiane 1-oxide?
The canonical SMILES for 2-bromothiane 1-oxide is O=S1CCCCC1Br.
What is the InChIKey of 2-bromothiane 1-oxide?
The InChIKey is NLNRSBZKOIDSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrOS/c6-5-3-1-2-4-8(5)7/h5H,1-4H2.
What are the key properties of 2-bromothiane 1-oxide?
2-bromothiane 1-oxide has a molecular weight of 197.10 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromothiane 1-oxide is sourced from PubChem (CID 44631571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).