2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid

C16H18O3S — CID 11601725

IUPAC2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1sc1ccccc21
InChIInChI=1S/C16H18O3S/c1-2-8-16(10-14(17)18)15-12(7-9-19-16)11-5-3-4-6-13(11)20-15/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyCYRMUKHTZINWEG-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.94
Rot. Bonds4

About 2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid

2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid (PubChem CID 11601725) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid
PubChem CID11601725
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1sc1ccccc21
InChIInChI=1S/C16H18O3S/c1-2-8-16(10-14(17)18)15-12(7-9-19-16)11-5-3-4-6-13(11)20-15/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyCYRMUKHTZINWEG-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid?
The IUPAC name of 2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid (CID 11601725) is 2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid.
What is the SMILES notation for 2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid?
The canonical SMILES for 2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid is CCCC1(CC(=O)O)OCCc2c1sc1ccccc21.
What is the InChIKey of 2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid?
The InChIKey is CYRMUKHTZINWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-2-8-16(10-14(17)18)15-12(7-9-19-16)11-5-3-4-6-13(11)20-15/h3-6H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid?
2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid has a molecular weight of 290.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propyl-3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1-yl)acetic acid is sourced from PubChem (CID 11601725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).