3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol

C11H23NO2S — CID 79948294

IUPAC3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNC1CSCCC1(C)C
InChIInChI=1S/C11H23NO2S/c1-10(2)4-5-15-6-9(10)12-7-11(3,14)8-13/h9,12-14H,4-8H2,1-3H3
InChIKeyKHIILVJYHVZLJV-UHFFFAOYSA-N
MW233.38 g/mol
LogP0.85
Rot. Bonds4

About 3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol

3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol (PubChem CID 79948294) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol
PubChem CID79948294
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNC1CSCCC1(C)C
InChIInChI=1S/C11H23NO2S/c1-10(2)4-5-15-6-9(10)12-7-11(3,14)8-13/h9,12-14H,4-8H2,1-3H3
InChIKeyKHIILVJYHVZLJV-UHFFFAOYSA-N
XLogP0.85
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol (CID 79948294) is 3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol is CC(O)(CO)CNC1CSCCC1(C)C.
What is the InChIKey of 3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol?
The InChIKey is KHIILVJYHVZLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-10(2)4-5-15-6-9(10)12-7-11(3,14)8-13/h9,12-14H,4-8H2,1-3H3.
What are the key properties of 3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol?
3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol has a molecular weight of 233.38 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 79948294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).