1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol

C13H19NO2S — CID 64812986

IUPAC1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1cccc(SCC(O)(CN)C2CC2)c1
InChIInChI=1S/C13H19NO2S/c1-16-11-3-2-4-12(7-11)17-9-13(15,8-14)10-5-6-10/h2-4,7,10,15H,5-6,8-9,14H2,1H3
InChIKeyMBEHRUOFFLVDGY-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.89
Rot. Bonds6

About 1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol

1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol (PubChem CID 64812986) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol
PubChem CID64812986
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1cccc(SCC(O)(CN)C2CC2)c1
InChIInChI=1S/C13H19NO2S/c1-16-11-3-2-4-12(7-11)17-9-13(15,8-14)10-5-6-10/h2-4,7,10,15H,5-6,8-9,14H2,1H3
InChIKeyMBEHRUOFFLVDGY-UHFFFAOYSA-N
XLogP1.89
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-2-cyclopropyl-3-(3-methoxyphenoxy)propan-2-ol
CID 64812746
2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanamide
CID 63917104
2-cyclopropyl-3-(3-methoxyphenyl)sulfanyl-2-(methylamino)propan-1-ol
CID 64806795
ethyl 2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanoate
CID 63917282
2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid
CID 63917106
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 119575363
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
1-amino-4-(3-methoxyphenyl)sulfanylbutan-2-ol
CID 64813407
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
(2R)-1-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 106933261
1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 131903155
2-(cyclopropylamino)-4-(3-methoxyphenyl)sulfanyl-2-methylbutan-1-ol
CID 64807612

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol (CID 64812986) is 1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol is COc1cccc(SCC(O)(CN)C2CC2)c1.
What is the InChIKey of 1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is MBEHRUOFFLVDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-16-11-3-2-4-12(7-11)17-9-13(15,8-14)10-5-6-10/h2-4,7,10,15H,5-6,8-9,14H2,1H3.
What are the key properties of 1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol?
1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 253.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 64812986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).