2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid

C14H16O4S2 — CID 65441298

IUPAC2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSC2CS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C14H16O4S2/c15-13(16)7-14(5-6-14)9-19-11-8-20(17,18)12-4-2-1-3-10(11)12/h1-4,11H,5-9H2,(H,15,16)
InChIKeyFSYHGQNVSYWANP-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.50
Rot. Bonds5

About 2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441298) has the molecular formula C14H16O4S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441298
Molecular FormulaC14H16O4S2
Molecular Weight312.41 g/mol
Exact Mass312.05
IUPAC Name2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSC2CS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C14H16O4S2/c15-13(16)7-14(5-6-14)9-19-11-8-20(17,18)12-4-2-1-3-10(11)12/h1-4,11H,5-9H2,(H,15,16)
InChIKeyFSYHGQNVSYWANP-UHFFFAOYSA-N
XLogP2.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65441298) is 2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSC2CS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is FSYHGQNVSYWANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S2/c15-13(16)7-14(5-6-14)9-19-11-8-20(17,18)12-4-2-1-3-10(11)12/h1-4,11H,5-9H2,(H,15,16).
What are the key properties of 2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 312.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).