4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol

C12H17BrO2S — CID 65149472

IUPAC4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol
SMILESCCC1CC(O)(Cc2cc(Br)cs2)CCO1
InChIInChI=1S/C12H17BrO2S/c1-2-10-6-12(14,3-4-15-10)7-11-5-9(13)8-16-11/h5,8,10,14H,2-4,6-7H2,1H3
InChIKeyFZWNFGHMCWENOB-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.37
Rot. Bonds3

About 4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol

4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol (PubChem CID 65149472) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol
PubChem CID65149472
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Name4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol
SMILESCCC1CC(O)(Cc2cc(Br)cs2)CCO1
InChIInChI=1S/C12H17BrO2S/c1-2-10-6-12(14,3-4-15-10)7-11-5-9(13)8-16-11/h5,8,10,14H,2-4,6-7H2,1H3
InChIKeyFZWNFGHMCWENOB-UHFFFAOYSA-N
XLogP3.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexan-1-ol
CID 65147574
4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol
CID 65149416
4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol
CID 65153881
4-[(5-chloro-2-methoxyphenyl)methyl]-2-ethyloxan-4-ol
CID 65148883
3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol
CID 65149057
2-ethyl-4-[(1-ethylimidazol-2-yl)methyl]oxan-4-ol
CID 79744060
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclopentan-1-amine
CID 64513419
2-propyl-4-(1,3-thiazol-5-ylmethyl)oxan-4-ol
CID 112641948
(4-bromothiophen-2-yl)methanol;ethane
CID 163225247
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402873
1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol
CID 65151469
1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394122

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol (CID 65149472) is 4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol is CCC1CC(O)(Cc2cc(Br)cs2)CCO1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol?
The InChIKey is FZWNFGHMCWENOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S/c1-2-10-6-12(14,3-4-15-10)7-11-5-9(13)8-16-11/h5,8,10,14H,2-4,6-7H2,1H3.
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol?
4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol has a molecular weight of 305.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol is sourced from PubChem (CID 65149472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).