3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol

C14H21NOS — CID 114370461

IUPAC3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol
SMILESCc1cccc(CSC(CO)C(N)C2CC2)c1
InChIInChI=1S/C14H21NOS/c1-10-3-2-4-11(7-10)9-17-13(8-16)14(15)12-5-6-12/h2-4,7,12-14,16H,5-6,8-9,15H2,1H3
InChIKeyDUCOYGIGQLLCRQ-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.33
Rot. Bonds6

About 3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol

3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol (PubChem CID 114370461) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol
PubChem CID114370461
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol
SMILESCc1cccc(CSC(CO)C(N)C2CC2)c1
InChIInChI=1S/C14H21NOS/c1-10-3-2-4-11(7-10)9-17-13(8-16)14(15)12-5-6-12/h2-4,7,12-14,16H,5-6,8-9,15H2,1H3
InChIKeyDUCOYGIGQLLCRQ-UHFFFAOYSA-N
XLogP2.33
TPSA46.25 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 ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol
CID 114370690
3-amino-3-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 114370466
1-cyclopropyl-2-(3-methylphenyl)ethanamine
CID 54594185
1-(2-chloro-2-cyclopropylethyl)-3-methylbenzene
CID 63017026
2-(3-methylphenyl)-1-(4-propan-2-ylcyclohexyl)ethanol
CID 65424884
3-amino-3-cyclopropyl-2-(2-methylpropylsulfanyl)propan-1-ol
CID 114369842
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
2-(cyclopropylamino)-3-[(3-methylphenyl)methylsulfanyl]propan-1-ol
CID 64807361
2-cyclopropyl-2-(3-methylphenyl)ethanol
CID 104819581
2-amino-2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]ethanol
CID 83980872
methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
CID 60722456
1-cyclopentyl-3-[(3-methylphenyl)methylsulfanyl]propan-2-ol
CID 103160784

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol?
The IUPAC name of 3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol (CID 114370461) is 3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol is Cc1cccc(CSC(CO)C(N)C2CC2)c1.
What is the InChIKey of 3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol?
The InChIKey is DUCOYGIGQLLCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-3-2-4-11(7-10)9-17-13(8-16)14(15)12-5-6-12/h2-4,7,12-14,16H,5-6,8-9,15H2,1H3.
What are the key properties of 3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol?
3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol has a molecular weight of 251.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-cyclopropyl-2-[(3-methylphenyl)methylsulfanyl]propan-1-ol is sourced from PubChem (CID 114370461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).