2-(thiophen-3-ylmethylamino)propane-1,3-diol

C8H13NO2S — CID 65312761

IUPAC2-(thiophen-3-ylmethylamino)propane-1,3-diol
SMILESOCC(CO)NCc1ccsc1
InChIInChI=1S/C8H13NO2S/c10-4-8(5-11)9-3-7-1-2-12-6-7/h1-2,6,8-11H,3-5H2
InChIKeyCBMJSONSXIYJCO-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.19
Rot. Bonds5

About 2-(thiophen-3-ylmethylamino)propane-1,3-diol

2-(thiophen-3-ylmethylamino)propane-1,3-diol (PubChem CID 65312761) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-(thiophen-3-ylmethylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(thiophen-3-ylmethylamino)propane-1,3-diol
PubChem CID65312761
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-(thiophen-3-ylmethylamino)propane-1,3-diol
SMILESOCC(CO)NCc1ccsc1
InChIInChI=1S/C8H13NO2S/c10-4-8(5-11)9-3-7-1-2-12-6-7/h1-2,6,8-11H,3-5H2
InChIKeyCBMJSONSXIYJCO-UHFFFAOYSA-N
XLogP0.19
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-N-(thiophen-3-ylmethyl)heptan-4-amine
CID 63248200
(2R)-2-phenyl-2-(thiophen-3-ylmethylamino)ethanol
CID 103766360
(2R)-2-(thiophen-3-ylmethylamino)propanoic acid
CID 51883451
5-methyl-N-(thiophen-3-ylmethyl)heptan-3-amine
CID 63247789
N-(thiophen-3-ylmethyl)heptan-3-amine
CID 63946949
2-(1-thiophen-3-ylpropan-2-ylamino)propane-1,3-diol
CID 115724134
1-chloro-N-(thiophen-3-ylmethyl)propan-2-amine
CID 65025507
N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylacetamide
CID 103920243
1-[2-(thiophen-3-ylmethylamino)ethylamino]propan-2-ol
CID 4723865
4-[3-(thiophen-3-ylmethylamino)butyl]phenol
CID 43746689
N-propan-2-yl-3-(thiophen-3-ylmethylamino)butanamide
CID 115655788
3-methoxy-2-(thiophen-3-ylmethylamino)propanamide
CID 115774705

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-3-ylmethylamino)propane-1,3-diol?
The IUPAC name of 2-(thiophen-3-ylmethylamino)propane-1,3-diol (CID 65312761) is 2-(thiophen-3-ylmethylamino)propane-1,3-diol.
What is the SMILES notation for 2-(thiophen-3-ylmethylamino)propane-1,3-diol?
The canonical SMILES for 2-(thiophen-3-ylmethylamino)propane-1,3-diol is OCC(CO)NCc1ccsc1.
What is the InChIKey of 2-(thiophen-3-ylmethylamino)propane-1,3-diol?
The InChIKey is CBMJSONSXIYJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c10-4-8(5-11)9-3-7-1-2-12-6-7/h1-2,6,8-11H,3-5H2.
What are the key properties of 2-(thiophen-3-ylmethylamino)propane-1,3-diol?
2-(thiophen-3-ylmethylamino)propane-1,3-diol has a molecular weight of 187.26 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-3-ylmethylamino)propane-1,3-diol is sourced from PubChem (CID 65312761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).