2-[[(3R)-thian-3-yl]amino]propane-1,3-diol

C8H17NO2S — CID 96981211

IUPAC2-[[(3R)-thian-3-yl]amino]propane-1,3-diol
SMILESOCC(CO)N[C@@H]1CCCSC1
InChIInChI=1S/C8H17NO2S/c10-4-8(5-11)9-7-2-1-3-12-6-7/h7-11H,1-6H2/t7-/m1/s1
InChIKeyHPFRZOXFWLDEAF-SSDOTTSWSA-N
MW191.30 g/mol
LogP-0.18
Rot. Bonds4

About 2-[[(3R)-thian-3-yl]amino]propane-1,3-diol

2-[[(3R)-thian-3-yl]amino]propane-1,3-diol (PubChem CID 96981211) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-[[(3R)-thian-3-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[(3R)-thian-3-yl]amino]propane-1,3-diol
PubChem CID96981211
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-[[(3R)-thian-3-yl]amino]propane-1,3-diol
SMILESOCC(CO)N[C@@H]1CCCSC1
InChIInChI=1S/C8H17NO2S/c10-4-8(5-11)9-7-2-1-3-12-6-7/h7-11H,1-6H2/t7-/m1/s1
InChIKeyHPFRZOXFWLDEAF-SSDOTTSWSA-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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Related Compounds

2-(thian-3-ylamino)propane-1,3-diol
CID 65312497
(2S)-2-[[(3R)-thiolan-3-yl]amino]butan-1-ol
CID 28723252
(2S)-3-(thian-3-ylamino)propane-1,2-diol
CID 104870598
(4R)-4-[[(3S)-thian-3-yl]amino]pentan-1-ol
CID 97051575
N-(dicyclopropylmethyl)thian-3-amine
CID 62872321
(2S)-3-phenyl-2-(thiolan-3-ylamino)propan-1-ol
CID 102613829
1-cyclopropyl-2-(thian-3-ylamino)ethanol
CID 63295321
4-[(2S)-3-hydroxy-2-[[(3R)-thiolan-3-yl]amino]propyl]phenol
CID 99830890
2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 86787594
1-N,1-N-dimethyl-2-N-(thian-3-yl)propane-1,2-diamine
CID 82945113
N-(1,1-difluoropropan-2-yl)thian-3-amine
CID 102870110
1-(thian-3-ylamino)propan-2-ol
CID 62873442

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-thian-3-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[(3R)-thian-3-yl]amino]propane-1,3-diol (CID 96981211) is 2-[[(3R)-thian-3-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[(3R)-thian-3-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[(3R)-thian-3-yl]amino]propane-1,3-diol is OCC(CO)N[C@@H]1CCCSC1.
What is the InChIKey of 2-[[(3R)-thian-3-yl]amino]propane-1,3-diol?
The InChIKey is HPFRZOXFWLDEAF-SSDOTTSWSA-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/t7-/m1/s1.
What are the key properties of 2-[[(3R)-thian-3-yl]amino]propane-1,3-diol?
2-[[(3R)-thian-3-yl]amino]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-[[(3R)-thian-3-yl]amino]propane-1,3-diol is sourced from PubChem (CID 96981211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).