3-bromo-4-(2-phenylsulfanylethyl)thiolane

C12H15BrS2 — CID 83191168

IUPAC3-bromo-4-(2-phenylsulfanylethyl)thiolane
SMILESBrC1CSCC1CCSc1ccccc1
InChIInChI=1S/C12H15BrS2/c13-12-9-14-8-10(12)6-7-15-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
InChIKeyKUSFNBQEQMDHHT-UHFFFAOYSA-N
MW303.29 g/mol
LogP4.30
Rot. Bonds4

About 3-bromo-4-(2-phenylsulfanylethyl)thiolane

3-bromo-4-(2-phenylsulfanylethyl)thiolane (PubChem CID 83191168) has the molecular formula C12H15BrS2 and a molecular weight of 303.29 g/mol. Its IUPAC name is 3-bromo-4-(2-phenylsulfanylethyl)thiolane.

Molecular Properties

Compound Name3-bromo-4-(2-phenylsulfanylethyl)thiolane
PubChem CID83191168
Molecular FormulaC12H15BrS2
Molecular Weight303.29 g/mol
Exact Mass301.98
IUPAC Name3-bromo-4-(2-phenylsulfanylethyl)thiolane
SMILESBrC1CSCC1CCSc1ccccc1
InChIInChI=1S/C12H15BrS2/c13-12-9-14-8-10(12)6-7-15-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
InChIKeyKUSFNBQEQMDHHT-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 54.30
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

4-(2-phenylsulfanylethyl)thiolan-3-amine
CID 83196484
1-bromo-2-(2-phenylsulfanylethyl)cycloheptane
CID 79228964
(E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
CID 70400218
2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene
CID 79228664
2-(2-phenylsulfanylethyl)cyclohexan-1-ol
CID 79228950
2-(2-phenylsulfanylethyl)-2,3-dihydro-1H-inden-1-ol
CID 79227500
2-(2-phenylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79228619
4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid
CID 81021281
N,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexan-1-amine
CID 79227744
N-methyl-1-[4-methyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine
CID 81026164
[4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine
CID 81012156
3-bromo-4-[(4-bromophenyl)methyl]thiolane
CID 83191564

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-phenylsulfanylethyl)thiolane?
The IUPAC name of 3-bromo-4-(2-phenylsulfanylethyl)thiolane (CID 83191168) is 3-bromo-4-(2-phenylsulfanylethyl)thiolane.
What is the SMILES notation for 3-bromo-4-(2-phenylsulfanylethyl)thiolane?
The canonical SMILES for 3-bromo-4-(2-phenylsulfanylethyl)thiolane is BrC1CSCC1CCSc1ccccc1.
What is the InChIKey of 3-bromo-4-(2-phenylsulfanylethyl)thiolane?
The InChIKey is KUSFNBQEQMDHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrS2/c13-12-9-14-8-10(12)6-7-15-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2.
What are the key properties of 3-bromo-4-(2-phenylsulfanylethyl)thiolane?
3-bromo-4-(2-phenylsulfanylethyl)thiolane has a molecular weight of 303.29 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-phenylsulfanylethyl)thiolane is sourced from PubChem (CID 83191168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).