2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid

C15H18O3S2 — CID 79228450

IUPAC2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CC2Cc3ccccc3S2)CC1
InChIInChI=1S/C15H18O3S2/c16-14(17)8-15(5-6-15)10-20(18)9-12-7-11-3-1-2-4-13(11)19-12/h1-4,12H,5-10H2,(H,16,17)
InChIKeyYBUJWWHRHMIOGP-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.71
Rot. Bonds6

About 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid

2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid (PubChem CID 79228450) has the molecular formula C15H18O3S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid
PubChem CID79228450
Molecular FormulaC15H18O3S2
Molecular Weight310.44 g/mol
Exact Mass310.07
IUPAC Name2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CC2Cc3ccccc3S2)CC1
InChIInChI=1S/C15H18O3S2/c16-14(17)8-15(5-6-15)10-20(18)9-12-7-11-3-1-2-4-13(11)19-12/h1-4,12H,5-10H2,(H,16,17)
InChIKeyYBUJWWHRHMIOGP-UHFFFAOYSA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate
CID 107777913
2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid
CID 65444144
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid
CID 79228434
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
CID 79227316
2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid
CID 102940258
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107775949
2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid
CID 79228516
2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
CID 79223103
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropan-1-amine
CID 79223158
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylcyclopentan-1-ol
CID 79224580

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid (CID 79228450) is 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)CC2Cc3ccccc3S2)CC1.
What is the InChIKey of 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid?
The InChIKey is YBUJWWHRHMIOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S2/c16-14(17)8-15(5-6-15)10-20(18)9-12-7-11-3-1-2-4-13(11)19-12/h1-4,12H,5-10H2,(H,16,17).
What are the key properties of 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid?
2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid has a molecular weight of 310.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 79228450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).