3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol

C10H20N2OS2 — CID 134700128

IUPAC3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol
SMILESOC1(CNC2CSCCSC2)CCNC1
InChIInChI=1S/C10H20N2OS2/c13-10(1-2-11-7-10)8-12-9-5-14-3-4-15-6-9/h9,11-13H,1-8H2
InChIKeyCJQVKWWLUVZBHS-UHFFFAOYSA-N
MW248.42 g/mol
LogP0.15
Rot. Bonds3

About 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol

3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol (PubChem CID 134700128) has the molecular formula C10H20N2OS2 and a molecular weight of 248.42 g/mol. Its IUPAC name is 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol
PubChem CID134700128
Molecular FormulaC10H20N2OS2
Molecular Weight248.42 g/mol
Exact Mass248.10
IUPAC Name3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol
SMILESOC1(CNC2CSCCSC2)CCNC1
InChIInChI=1S/C10H20N2OS2/c13-10(1-2-11-7-10)8-12-9-5-14-3-4-15-6-9/h9,11-13H,1-8H2
InChIKeyCJQVKWWLUVZBHS-UHFFFAOYSA-N
XLogP0.15
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.42
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol (CID 134700128) is 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol is OC1(CNC2CSCCSC2)CCNC1.
What is the InChIKey of 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol?
The InChIKey is CJQVKWWLUVZBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS2/c13-10(1-2-11-7-10)8-12-9-5-14-3-4-15-6-9/h9,11-13H,1-8H2.
What are the key properties of 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol?
3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol has a molecular weight of 248.42 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134700128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).