3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane

C14H17BrS — CID 83190843

IUPAC3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane
SMILESBrC1CSCC1Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H17BrS/c15-14-9-16-8-13(14)7-10-4-5-11-2-1-3-12(11)6-10/h4-6,13-14H,1-3,7-9H2
InChIKeyLRZHKUYLXYSETP-UHFFFAOYSA-N
MW297.26 g/mol
LogP3.84
Rot. Bonds2

About 3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane

3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane (PubChem CID 83190843) has the molecular formula C14H17BrS and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane.

Molecular Properties

Compound Name3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane
PubChem CID83190843
Molecular FormulaC14H17BrS
Molecular Weight297.26 g/mol
Exact Mass296.02
IUPAC Name3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane
SMILESBrC1CSCC1Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H17BrS/c15-14-9-16-8-13(14)7-10-4-5-11-2-1-3-12(11)6-10/h4-6,13-14H,1-3,7-9H2
InChIKeyLRZHKUYLXYSETP-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 53.84
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

2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)oxirane
CID 130592334
N-(2,3-dihydro-1H-inden-5-ylmethyl)thian-3-amine
CID 113250129
N-[[2-(2,3-dihydro-1H-inden-5-ylmethyl)cyclohexyl]methyl]propan-2-amine
CID 81028379
3-(2,3-dihydro-1H-inden-5-ylmethyl)-4-methylpiperidine
CID 106779364
6-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 19914431
4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene
CID 83191367
3-bromo-4-[(2,6-difluorophenyl)methyl]thiolane
CID 114933145
N-[[2-(2,3-dihydro-1H-inden-5-ylmethyl)cycloheptyl]methyl]ethanamine
CID 81027505
4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine
CID 23294446
5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene
CID 70208606
2-(2,3-dihydro-1H-inden-5-yl)ethanamine
CID 61070182
6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethanesulfonyl chloride
CID 84709599

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane?
The IUPAC name of 3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane (CID 83190843) is 3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane.
What is the SMILES notation for 3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane?
The canonical SMILES for 3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane is BrC1CSCC1Cc1ccc2c(c1)CCC2.
What is the InChIKey of 3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane?
The InChIKey is LRZHKUYLXYSETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrS/c15-14-9-16-8-13(14)7-10-4-5-11-2-1-3-12(11)6-10/h4-6,13-14H,1-3,7-9H2.
What are the key properties of 3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane?
3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane has a molecular weight of 297.26 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane is sourced from PubChem (CID 83190843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).