3-bromo-2-methylthiane

C6H11BrS — CID 119030333

IUPAC3-bromo-2-methylthiane
SMILESCC1SCCCC1Br
InChIInChI=1S/C6H11BrS/c1-5-6(7)3-2-4-8-5/h5-6H,2-4H2,1H3
InChIKeyNDLMKFBXWSSPQR-UHFFFAOYSA-N
MW195.12 g/mol
LogP2.67
Rot. Bonds

About 3-bromo-2-methylthiane

3-bromo-2-methylthiane (PubChem CID 119030333) has the molecular formula C6H11BrS and a molecular weight of 195.12 g/mol. Its IUPAC name is 3-bromo-2-methylthiane.

Molecular Properties

Compound Name3-bromo-2-methylthiane
PubChem CID119030333
Molecular FormulaC6H11BrS
Molecular Weight195.12 g/mol
Exact Mass193.98
IUPAC Name3-bromo-2-methylthiane
SMILESCC1SCCCC1Br
InChIInChI=1S/C6H11BrS/c1-5-6(7)3-2-4-8-5/h5-6H,2-4H2,1H3
InChIKeyNDLMKFBXWSSPQR-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.12
LogP ≤ 52.67
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-Bromothiane
CID 13997584
1-Bromo-2-(methylthio)cyclo-hexane
CID 12428004
1-Bromo-5-(ethylsulfanyl)pentane
CID 13839966
1-Bromo-6-(methylsulfanyl)hexane
CID 14312893
3-Bromotetrahydro-2H-thiopyran
CID 13326885
trans-(1R,2R)-1-bromo-2-methylsulfanylcyclohexane
CID 12428005
1-Bromopentyl ethyl thioether
CID 129724279
4-Bromo-2-(bromomethyl)thiane
CID 134880879
5-Bromo-2,4,6-trimethyl-1,3-dithiane
CID 20706972
2-Bromothiane
CID 23349500
4-Bromo-4-hexylsulfanylthiane
CID 68561605
2-(Bromomethyl)thiane
CID 79006804

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylthiane?
The IUPAC name of 3-bromo-2-methylthiane (CID 119030333) is 3-bromo-2-methylthiane.
What is the SMILES notation for 3-bromo-2-methylthiane?
The canonical SMILES for 3-bromo-2-methylthiane is CC1SCCCC1Br.
What is the InChIKey of 3-bromo-2-methylthiane?
The InChIKey is NDLMKFBXWSSPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrS/c1-5-6(7)3-2-4-8-5/h5-6H,2-4H2,1H3.
What are the key properties of 3-bromo-2-methylthiane?
3-bromo-2-methylthiane has a molecular weight of 195.12 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylthiane is sourced from PubChem (CID 119030333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).