1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol

C13H19NOS — CID 103089718

IUPAC1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol
SMILESCSCCCC(O)C1NCc2ccccc21
InChIInChI=1S/C13H19NOS/c1-16-8-4-7-12(15)13-11-6-3-2-5-10(11)9-14-13/h2-3,5-6,12-15H,4,7-9H2,1H3
InChIKeyNZJCVKJXNYYCDW-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.34
Rot. Bonds5

About 1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol

1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol (PubChem CID 103089718) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol
PubChem CID103089718
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol
SMILESCSCCCC(O)C1NCc2ccccc21
InChIInChI=1S/C13H19NOS/c1-16-8-4-7-12(15)13-11-6-3-2-5-10(11)9-14-13/h2-3,5-6,12-15H,4,7-9H2,1H3
InChIKeyNZJCVKJXNYYCDW-UHFFFAOYSA-N
XLogP2.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol (CID 103089718) is 1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol is CSCCCC(O)C1NCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol?
The InChIKey is NZJCVKJXNYYCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-16-8-4-7-12(15)13-11-6-3-2-5-10(11)9-14-13/h2-3,5-6,12-15H,4,7-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol?
1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol has a molecular weight of 237.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-isoindol-1-yl)-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103089718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).