2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol

C12H25NO2S — CID 107864992

IUPAC2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC1CSCC(C)(C)C1
InChIInChI=1S/C12H25NO2S/c1-4-12(7-14,8-15)13-10-5-11(2,3)9-16-6-10/h10,13-15H,4-9H2,1-3H3
InChIKeyLIVVVXHFTJBASU-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.24
Rot. Bonds5

About 2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol

2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol (PubChem CID 107864992) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol
PubChem CID107864992
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC1CSCC(C)(C)C1
InChIInChI=1S/C12H25NO2S/c1-4-12(7-14,8-15)13-10-5-11(2,3)9-16-6-10/h10,13-15H,4-9H2,1-3H3
InChIKeyLIVVVXHFTJBASU-UHFFFAOYSA-N
XLogP1.24
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[5,5-Dimethyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol
CID 79947383
[4,4-Dimethyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol
CID 79956437
2-(Propan-2-ylamino)-2-(thian-4-yl)ethanol
CID 121367682
2-((Tetrahydro-2H-thiopyran-4-yl)amino)butan-1-ol
CID 43394823
2-Methyl-2-(thian-4-ylamino)propan-1-ol
CID 43511360
4-Methyl-2-[(thian-4-yl)amino]pentan-1-ol
CID 61246708
[4-(Propan-2-ylamino)thian-4-yl]methanol
CID 61337388
[4-(Butan-2-ylamino)thian-4-yl]methanol
CID 61337389
[4-(Ethylamino)thian-4-yl]methanol
CID 61337982
[4-(2-Methylpropylamino)thian-4-yl]methanol
CID 61338166
[4-(Propylamino)thian-4-yl]methanol
CID 61338364
4-Methyl-2-[(1-oxothian-4-yl)amino]pentan-1-ol
CID 61564094

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol (CID 107864992) is 2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NC1CSCC(C)(C)C1.
What is the InChIKey of 2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol?
The InChIKey is LIVVVXHFTJBASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-12(7-14,8-15)13-10-5-11(2,3)9-16-6-10/h10,13-15H,4-9H2,1-3H3.
What are the key properties of 2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol?
2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol has a molecular weight of 247.40 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 107864992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).