3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol

C12H15BrO2S — CID 79950148

IUPAC3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol
SMILESCOc1ccc(Br)cc1CC1(O)CCSC1
InChIInChI=1S/C12H15BrO2S/c1-15-11-3-2-10(13)6-9(11)7-12(14)4-5-16-8-12/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyCGNZQHCRKGMSSM-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.87
Rot. Bonds3

About 3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol

3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol (PubChem CID 79950148) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol
PubChem CID79950148
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol
SMILESCOc1ccc(Br)cc1CC1(O)CCSC1
InChIInChI=1S/C12H15BrO2S/c1-15-11-3-2-10(13)6-9(11)7-12(14)4-5-16-8-12/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyCGNZQHCRKGMSSM-UHFFFAOYSA-N
XLogP2.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 97348734
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclopropyl]methanol
CID 66023451
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methanol
CID 66026762
3-[(1-hydroxycyclopropyl)methyl]-4-methoxyphenol
CID 117284575
1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107450061
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011
4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
CID 62906299
3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine
CID 112564422
1-[(2-methoxy-5-methylphenyl)methyl]cyclopentan-1-ol
CID 62161336
[1-[(5-bromo-2-methoxyphenyl)methyl]-4-propylcyclohexyl]methanamine
CID 65424670
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol (CID 79950148) is 3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol is COc1ccc(Br)cc1CC1(O)CCSC1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol?
The InChIKey is CGNZQHCRKGMSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-15-11-3-2-10(13)6-9(11)7-12(14)4-5-16-8-12/h2-3,6,14H,4-5,7-8H2,1H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol?
3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol has a molecular weight of 303.22 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol is sourced from PubChem (CID 79950148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).