2-ethyl-2-(thian-4-ylamino)propane-1,3-diol

C10H21NO2S — CID 115924302

IUPAC2-ethyl-2-(thian-4-ylamino)propane-1,3-diol
SMILESCCC(CO)(CO)NC1CCSCC1
InChIInChI=1S/C10H21NO2S/c1-2-10(7-12,8-13)11-9-3-5-14-6-4-9/h9,11-13H,2-8H2,1H3
InChIKeyUFZQYIOQLIILFT-UHFFFAOYSA-N
MW219.35 g/mol
LogP0.61
Rot. Bonds5

About 2-ethyl-2-(thian-4-ylamino)propane-1,3-diol

2-ethyl-2-(thian-4-ylamino)propane-1,3-diol (PubChem CID 115924302) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-ethyl-2-(thian-4-ylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(thian-4-ylamino)propane-1,3-diol
PubChem CID115924302
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-ethyl-2-(thian-4-ylamino)propane-1,3-diol
SMILESCCC(CO)(CO)NC1CCSCC1
InChIInChI=1S/C10H21NO2S/c1-2-10(7-12,8-13)11-9-3-5-14-6-4-9/h9,11-13H,2-8H2,1H3
InChIKeyUFZQYIOQLIILFT-UHFFFAOYSA-N
XLogP0.61
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopentylamino)-2-ethylpropane-1,3-diol
CID 115924300
2-ethyl-2-[(1-methylpiperidin-4-yl)amino]propane-1,3-diol
CID 115927628
2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol
CID 103933708
2-ethyl-2-[(3-ethylcyclopentyl)amino]propane-1,3-diol
CID 115924310
2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol
CID 62519087
2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol
CID 107864992
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-2-ethylpropane-1,3-diol
CID 103935645
2-[(3-aminocyclohexyl)amino]-2-ethylpropane-1,3-diol
CID 107864835
N-(3-methylhexan-3-yl)thian-4-amine
CID 139319987
2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol
CID 79903949
2-(cyclopropylamino)-4-methyl-2-(2-methylpropyl)pentan-1-ol
CID 114868630
2-(cyclopropylamino)-2-ethyl-5-[2-(2-methoxyethoxy)ethoxy]pentan-1-ol
CID 106810706

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(thian-4-ylamino)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(thian-4-ylamino)propane-1,3-diol (CID 115924302) is 2-ethyl-2-(thian-4-ylamino)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(thian-4-ylamino)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(thian-4-ylamino)propane-1,3-diol is CCC(CO)(CO)NC1CCSCC1.
What is the InChIKey of 2-ethyl-2-(thian-4-ylamino)propane-1,3-diol?
The InChIKey is UFZQYIOQLIILFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-2-10(7-12,8-13)11-9-3-5-14-6-4-9/h9,11-13H,2-8H2,1H3.
What are the key properties of 2-ethyl-2-(thian-4-ylamino)propane-1,3-diol?
2-ethyl-2-(thian-4-ylamino)propane-1,3-diol has a molecular weight of 219.35 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(thian-4-ylamino)propane-1,3-diol is sourced from PubChem (CID 115924302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).