1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol

C14H21NOS — CID 43166408

IUPAC1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol
SMILESCc1ccc(C)c(SCC(O)CNC2CC2)c1
InChIInChI=1S/C14H21NOS/c1-10-3-4-11(2)14(7-10)17-9-13(16)8-15-12-5-6-12/h3-4,7,12-13,15-16H,5-6,8-9H2,1-2H3
InChIKeyHBGMMZWFOVOPHO-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.51
Rot. Bonds6

About 1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol

1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol (PubChem CID 43166408) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol
PubChem CID43166408
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol
SMILESCc1ccc(C)c(SCC(O)CNC2CC2)c1
InChIInChI=1S/C14H21NOS/c1-10-3-4-11(2)14(7-10)17-9-13(16)8-15-12-5-6-12/h3-4,7,12-13,15-16H,5-6,8-9H2,1-2H3
InChIKeyHBGMMZWFOVOPHO-UHFFFAOYSA-N
XLogP2.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol (CID 43166408) is 1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol is Cc1ccc(C)c(SCC(O)CNC2CC2)c1.
What is the InChIKey of 1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol?
The InChIKey is HBGMMZWFOVOPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-3-4-11(2)14(7-10)17-9-13(16)8-15-12-5-6-12/h3-4,7,12-13,15-16H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol?
1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol has a molecular weight of 251.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 43166408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).