[3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol

C10H20N2OS — CID 61049236

IUPAC[3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol
SMILESOCC1(N2CCCNCC2)CCSC1
InChIInChI=1S/C10H20N2OS/c13-8-10(2-7-14-9-10)12-5-1-3-11-4-6-12/h11,13H,1-9H2
InChIKeyGRPKNPKFWXTOIU-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.15
Rot. Bonds2

About [3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol

[3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol (PubChem CID 61049236) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is [3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol.

Molecular Properties

Compound Name[3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol
PubChem CID61049236
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name[3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol
SMILESOCC1(N2CCCNCC2)CCSC1
InChIInChI=1S/C10H20N2OS/c13-8-10(2-7-14-9-10)12-5-1-3-11-4-6-12/h11,13H,1-9H2
InChIKeyGRPKNPKFWXTOIU-UHFFFAOYSA-N
XLogP0.15
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol?
The IUPAC name of [3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol (CID 61049236) is [3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol.
What is the SMILES notation for [3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol?
The canonical SMILES for [3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol is OCC1(N2CCCNCC2)CCSC1.
What is the InChIKey of [3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol?
The InChIKey is GRPKNPKFWXTOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c13-8-10(2-7-14-9-10)12-5-1-3-11-4-6-12/h11,13H,1-9H2.
What are the key properties of [3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol?
[3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol has a molecular weight of 216.35 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-diazepan-1-yl)thiolan-3-yl]methanol is sourced from PubChem (CID 61049236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).