1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol

C13H19NOS — CID 80586158

IUPAC1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol
SMILESOC1CCCc2c1ccn2CC1CCCS1
InChIInChI=1S/C13H19NOS/c15-13-5-1-4-12-11(13)6-7-14(12)9-10-3-2-8-16-10/h6-7,10,13,15H,1-5,8-9H2
InChIKeyYPTCLNQPTYORLI-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.75
Rot. Bonds2

About 1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol

1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol (PubChem CID 80586158) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol.

Molecular Properties

Compound Name1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol
PubChem CID80586158
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol
SMILESOC1CCCc2c1ccn2CC1CCCS1
InChIInChI=1S/C13H19NOS/c15-13-5-1-4-12-11(13)6-7-14(12)9-10-3-2-8-16-10/h6-7,10,13,15H,1-5,8-9H2
InChIKeyYPTCLNQPTYORLI-UHFFFAOYSA-N
XLogP2.75
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol?
The IUPAC name of 1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol (CID 80586158) is 1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol.
What is the SMILES notation for 1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol?
The canonical SMILES for 1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol is OC1CCCc2c1ccn2CC1CCCS1.
What is the InChIKey of 1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol?
The InChIKey is YPTCLNQPTYORLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c15-13-5-1-4-12-11(13)6-7-14(12)9-10-3-2-8-16-10/h6-7,10,13,15H,1-5,8-9H2.
What are the key properties of 1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol?
1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol has a molecular weight of 237.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol is sourced from PubChem (CID 80586158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).