2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol

C12H26N2OS — CID 106245971

IUPAC2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol
SMILESCSCC(C)(O)CNC(C)CC1CCCN1
InChIInChI=1S/C12H26N2OS/c1-10(7-11-5-4-6-13-11)14-8-12(2,15)9-16-3/h10-11,13-15H,4-9H2,1-3H3
InChIKeyMVDVFJJKUNWILD-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.22
Rot. Bonds7

About 2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol

2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol (PubChem CID 106245971) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol
PubChem CID106245971
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol
SMILESCSCC(C)(O)CNC(C)CC1CCCN1
InChIInChI=1S/C12H26N2OS/c1-10(7-11-5-4-6-13-11)14-8-12(2,15)9-16-3/h10-11,13-15H,4-9H2,1-3H3
InChIKeyMVDVFJJKUNWILD-UHFFFAOYSA-N
XLogP1.22
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(azepan-2-yl)propan-2-ylamino]-2,4-dimethylpentan-2-ol
CID 79560656
1-piperidin-2-yl-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 79549593
2-methoxy-2-methyl-N-(1-piperidin-2-ylpropan-2-yl)propan-1-amine
CID 104759518
3-[1-(azepan-2-yl)propan-2-ylamino]-2,2-dimethylpropanamide
CID 106274610
N-(2-cyclopropylethyl)-1-pyrrolidin-2-ylpropan-2-amine
CID 79541627
2-methyl-3-methylsulfanyl-N-(1-piperidin-2-ylpropan-2-yl)propan-1-amine
CID 79538185
2-(1-pyrrolidin-2-ylpropan-2-ylamino)acetamide
CID 79544229
N'-(1-pyrrolidin-2-ylpropan-2-yl)ethane-1,2-diamine
CID 79540795
N-(2-cyclohexylethyl)-1-pyrrolidin-2-ylpropan-2-amine
CID 79541429
N-methyl-2-(1-pyrrolidin-2-ylpropan-2-ylamino)acetamide
CID 79541394
3-(1-pyrrolidin-2-ylpropan-2-ylamino)propane-1,2-diol
CID 79540718
3-(1-pyrrolidin-2-ylpropan-2-ylamino)propanoic acid
CID 79541025

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol?
The IUPAC name of 2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol (CID 106245971) is 2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol?
The canonical SMILES for 2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol is CSCC(C)(O)CNC(C)CC1CCCN1.
What is the InChIKey of 2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol?
The InChIKey is MVDVFJJKUNWILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-10(7-11-5-4-6-13-11)14-8-12(2,15)9-16-3/h10-11,13-15H,4-9H2,1-3H3.
What are the key properties of 2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol?
2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol has a molecular weight of 246.42 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfanyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)propan-2-ol is sourced from PubChem (CID 106245971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).