3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol

C10H23NO2S — CID 79672011

IUPAC3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol
SMILESCNC(CSCC(O)CO)C(C)(C)C
InChIInChI=1S/C10H23NO2S/c1-10(2,3)9(11-4)7-14-6-8(13)5-12/h8-9,11-13H,5-7H2,1-4H3
InChIKeyLXDXOCVHTJAVPC-UHFFFAOYSA-N
MW221.37 g/mol
LogP0.71
Rot. Bonds6

About 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol

3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol (PubChem CID 79672011) has the molecular formula C10H23NO2S and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol
PubChem CID79672011
Molecular FormulaC10H23NO2S
Molecular Weight221.37 g/mol
Exact Mass221.14
IUPAC Name3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol
SMILESCNC(CSCC(O)CO)C(C)(C)C
InChIInChI=1S/C10H23NO2S/c1-10(2,3)9(11-4)7-14-6-8(13)5-12/h8-9,11-13H,5-7H2,1-4H3
InChIKeyLXDXOCVHTJAVPC-UHFFFAOYSA-N
XLogP0.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol (CID 79672011) is 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol is CNC(CSCC(O)CO)C(C)(C)C.
What is the InChIKey of 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol?
The InChIKey is LXDXOCVHTJAVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO2S/c1-10(2,3)9(11-4)7-14-6-8(13)5-12/h8-9,11-13H,5-7H2,1-4H3.
What are the key properties of 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol?
3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol has a molecular weight of 221.37 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79672011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).