4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole

C14H19NOS — CID 115075868

IUPAC4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole
SMILESc1cc2c(c(OCC3CCSCC3)c1)CNC2
InChIInChI=1S/C14H19NOS/c1-2-12-8-15-9-13(12)14(3-1)16-10-11-4-6-17-7-5-11/h1-3,11,15H,4-10H2
InChIKeySHCLCLUABADNFC-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.81
Rot. Bonds3

About 4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole

4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole (PubChem CID 115075868) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole
PubChem CID115075868
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole
SMILESc1cc2c(c(OCC3CCSCC3)c1)CNC2
InChIInChI=1S/C14H19NOS/c1-2-12-8-15-9-13(12)14(3-1)16-10-11-4-6-17-7-5-11/h1-3,11,15H,4-10H2
InChIKeySHCLCLUABADNFC-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole?
The IUPAC name of 4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole (CID 115075868) is 4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole is c1cc2c(c(OCC3CCSCC3)c1)CNC2.
What is the InChIKey of 4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole?
The InChIKey is SHCLCLUABADNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-12-8-15-9-13(12)14(3-1)16-10-11-4-6-17-7-5-11/h1-3,11,15H,4-10H2.
What are the key properties of 4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole?
4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole has a molecular weight of 249.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 115075868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).