2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid

C11H13BrO3S2 — CID 65442553

IUPAC2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)Cc2sccc2Br)CC1
InChIInChI=1S/C11H13BrO3S2/c12-8-1-4-16-9(8)6-17(15)7-11(2-3-11)5-10(13)14/h1,4H,2-3,5-7H2,(H,13,14)
InChIKeyJLDOPLVBTWAYAP-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.01
Rot. Bonds6

About 2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid

2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 65442553) has the molecular formula C11H13BrO3S2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
PubChem CID65442553
Molecular FormulaC11H13BrO3S2
Molecular Weight337.26 g/mol
Exact Mass335.95
IUPAC Name2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)Cc2sccc2Br)CC1
InChIInChI=1S/C11H13BrO3S2/c12-8-1-4-16-9(8)6-17(15)7-11(2-3-11)5-10(13)14/h1,4H,2-3,5-7H2,(H,13,14)
InChIKeyJLDOPLVBTWAYAP-UHFFFAOYSA-N
XLogP3.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid
CID 65444144
2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 113455592
2-[1-[(1-methylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 65442942
2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid
CID 102940258
2-[(3-bromothiophen-2-yl)methylsulfinyl]-N-(2-methylpropyl)acetamide
CID 56822265
2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 107052001
2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
CID 65444342
2-[1-[(2-phenylcyclopropyl)sulfinylmethyl]cyclopropyl]acetic acid
CID 116517936
2-(3-bromothiophen-2-yl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449535
2-[1-(pentylsulfinylmethyl)cyclopropyl]acetic acid
CID 65442352
methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777949
2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
CID 116750399

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid (CID 65442553) is 2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)Cc2sccc2Br)CC1.
What is the InChIKey of 2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is JLDOPLVBTWAYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S2/c12-8-1-4-16-9(8)6-17(15)7-11(2-3-11)5-10(13)14/h1,4H,2-3,5-7H2,(H,13,14).
What are the key properties of 2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 337.26 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).