3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol

C12H23NO2S — CID 106099929

IUPAC3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol
SMILESCC1(C)CCSCC1NCC1(O)CCOC1
InChIInChI=1S/C12H23NO2S/c1-11(2)4-6-16-7-10(11)13-8-12(14)3-5-15-9-12/h10,13-14H,3-9H2,1-2H3
InChIKeyASFJQPVKFFLLLE-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.26
Rot. Bonds3

About 3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol

3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol (PubChem CID 106099929) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol
PubChem CID106099929
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol
SMILESCC1(C)CCSCC1NCC1(O)CCOC1
InChIInChI=1S/C12H23NO2S/c1-11(2)4-6-16-7-10(11)13-8-12(14)3-5-15-9-12/h10,13-14H,3-9H2,1-2H3
InChIKeyASFJQPVKFFLLLE-UHFFFAOYSA-N
XLogP1.26
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[[[(1S)-2,2-dimethylcyclopentyl]amino]methyl]oxolan-3-ol
CID 97108283
4,4-dimethyl-N-[(1-methylcyclopentyl)methyl]thian-3-amine
CID 79948969
[1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclohexyl]methanol
CID 113359583
N-but-3-ynyl-4,4-dimethylthian-3-amine
CID 79948373
N-[[1-(dimethylamino)cyclopentyl]methyl]-4,4-dimethylthian-3-amine
CID 83107348
2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone
CID 113405955
3-[[(2,2-dimethylcyclobutyl)amino]methyl]oxolan-3-amine
CID 130556182
3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol
CID 79948294
3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol
CID 106114383
3-[[(2,2-dimethylcyclopropyl)amino]methyl]oxolan-3-amine
CID 64892228
3-[[(4-tert-butylcyclohexyl)amino]methyl]oxolan-3-ol
CID 103848335
4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine
CID 114135823

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol (CID 106099929) is 3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol is CC1(C)CCSCC1NCC1(O)CCOC1.
What is the InChIKey of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol?
The InChIKey is ASFJQPVKFFLLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-11(2)4-6-16-7-10(11)13-8-12(14)3-5-15-9-12/h10,13-14H,3-9H2,1-2H3.
What are the key properties of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol?
3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol has a molecular weight of 245.39 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol is sourced from PubChem (CID 106099929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).