2-(thian-3-ylamino)propane-1,3-diol

C8H17NO2S — CID 65312497

IUPAC2-(thian-3-ylamino)propane-1,3-diol
SMILESOCC(CO)NC1CCCSC1
InChIInChI=1S/C8H17NO2S/c10-4-8(5-11)9-7-2-1-3-12-6-7/h7-11H,1-6H2
InChIKeyHPFRZOXFWLDEAF-UHFFFAOYSA-N
MW191.30 g/mol
LogP-0.18
Rot. Bonds4

About 2-(thian-3-ylamino)propane-1,3-diol

2-(thian-3-ylamino)propane-1,3-diol (PubChem CID 65312497) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-(thian-3-ylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(thian-3-ylamino)propane-1,3-diol
PubChem CID65312497
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-(thian-3-ylamino)propane-1,3-diol
SMILESOCC(CO)NC1CCCSC1
InChIInChI=1S/C8H17NO2S/c10-4-8(5-11)9-7-2-1-3-12-6-7/h7-11H,1-6H2
InChIKeyHPFRZOXFWLDEAF-UHFFFAOYSA-N
XLogP-0.18
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-3-ylamino)propane-1,3-diol?
The IUPAC name of 2-(thian-3-ylamino)propane-1,3-diol (CID 65312497) is 2-(thian-3-ylamino)propane-1,3-diol.
What is the SMILES notation for 2-(thian-3-ylamino)propane-1,3-diol?
The canonical SMILES for 2-(thian-3-ylamino)propane-1,3-diol is OCC(CO)NC1CCCSC1.
What is the InChIKey of 2-(thian-3-ylamino)propane-1,3-diol?
The InChIKey is HPFRZOXFWLDEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c10-4-8(5-11)9-7-2-1-3-12-6-7/h7-11H,1-6H2.
What are the key properties of 2-(thian-3-ylamino)propane-1,3-diol?
2-(thian-3-ylamino)propane-1,3-diol has a molecular weight of 191.30 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-3-ylamino)propane-1,3-diol is sourced from PubChem (CID 65312497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).