2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

C11H13BrO2S2 — CID 65443494

IUPAC2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2cc(Br)cs2)CC1
InChIInChI=1S/C11H13BrO2S2/c12-8-3-9(16-5-8)6-15-7-11(1-2-11)4-10(13)14/h3,5H,1-2,4,6-7H2,(H,13,14)
InChIKeyOEEPZLIWTBLUIO-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.00
Rot. Bonds6

About 2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443494) has the molecular formula C11H13BrO2S2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443494
Molecular FormulaC11H13BrO2S2
Molecular Weight321.26 g/mol
Exact Mass319.95
IUPAC Name2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2cc(Br)cs2)CC1
InChIInChI=1S/C11H13BrO2S2/c12-8-3-9(16-5-8)6-15-7-11(1-2-11)4-10(13)14/h3,5H,1-2,4,6-7H2,(H,13,14)
InChIKeyOEEPZLIWTBLUIO-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 104796024
2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441515
2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid
CID 81156334
2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442319
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505
2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 80609738
2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441726
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442084
2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114847713
2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 66360555
2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443702
2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 106993404

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 65443494) is 2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCc2cc(Br)cs2)CC1.
What is the InChIKey of 2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is OEEPZLIWTBLUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S2/c12-8-3-9(16-5-8)6-15-7-11(1-2-11)4-10(13)14/h3,5H,1-2,4,6-7H2,(H,13,14).
What are the key properties of 2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 321.26 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).