(3S,5R)-3-bromo-5-methylthiane

C6H11BrS — CID 124500568

IUPAC(3S,5R)-3-bromo-5-methylthiane
SMILESC[C@H]1CSC[C@@H](Br)C1
InChIInChI=1S/C6H11BrS/c1-5-2-6(7)4-8-3-5/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyDCJXBHFIAGDTJA-RITPCOANSA-N
MW195.12 g/mol
LogP2.52
Rot. Bonds

About (3S,5R)-3-bromo-5-methylthiane

(3S,5R)-3-bromo-5-methylthiane (PubChem CID 124500568) has the molecular formula C6H11BrS and a molecular weight of 195.12 g/mol. Its IUPAC name is (3S,5R)-3-bromo-5-methylthiane.

Molecular Properties

Compound Name(3S,5R)-3-bromo-5-methylthiane
PubChem CID124500568
Molecular FormulaC6H11BrS
Molecular Weight195.12 g/mol
Exact Mass193.98
IUPAC Name(3S,5R)-3-bromo-5-methylthiane
SMILESC[C@H]1CSC[C@@H](Br)C1
InChIInChI=1S/C6H11BrS/c1-5-2-6(7)4-8-3-5/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyDCJXBHFIAGDTJA-RITPCOANSA-N
XLogP2.52
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 ≤ 52.52
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

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CID 14372773
cis-(1R,3S)-1-bromo-3-methylcyclohexane
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CID 173079136
(3S)-3-methylthiolane
CID 58024233
3-bromo-1,5-dimethylpiperidine
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ethane;3-thiabicyclo[3.1.0]hexane
CID 144739840
(3R,5R)-3,5-dimethylthiomorpholine
CID 13077511
1-bromo-4-methylcyclohexane;ethane
CID 91482050
7-methyl-1,5-dithiocan-3-one
CID 20686902
5-bromo-2-methylthiane
CID 119030332
3,5-dimethylthiazinane
CID 153380610
(2R,6R)-4-bromo-2,6-dimethyloxane
CID 96839693

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-bromo-5-methylthiane?
The IUPAC name of (3S,5R)-3-bromo-5-methylthiane (CID 124500568) is (3S,5R)-3-bromo-5-methylthiane.
What is the SMILES notation for (3S,5R)-3-bromo-5-methylthiane?
The canonical SMILES for (3S,5R)-3-bromo-5-methylthiane is C[C@H]1CSC[C@@H](Br)C1.
What is the InChIKey of (3S,5R)-3-bromo-5-methylthiane?
The InChIKey is DCJXBHFIAGDTJA-RITPCOANSA-N. The full InChI is InChI=1S/C6H11BrS/c1-5-2-6(7)4-8-3-5/h5-6H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of (3S,5R)-3-bromo-5-methylthiane?
(3S,5R)-3-bromo-5-methylthiane has a molecular weight of 195.12 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-bromo-5-methylthiane is sourced from PubChem (CID 124500568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).