3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol

C16H25NOS — CID 64820406

IUPAC3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol
SMILESCC(C)(C)SCC(CO)(NC1CC1)c1ccccc1
InChIInChI=1S/C16H25NOS/c1-15(2,3)19-12-16(11-18,17-14-9-10-14)13-7-5-4-6-8-13/h4-8,14,17-18H,9-12H2,1-3H3
InChIKeyDFTFJBDRHXLQOJ-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.16
Rot. Bonds6

About 3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol

3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol (PubChem CID 64820406) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol.

Molecular Properties

Compound Name3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol
PubChem CID64820406
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol
SMILESCC(C)(C)SCC(CO)(NC1CC1)c1ccccc1
InChIInChI=1S/C16H25NOS/c1-15(2,3)19-12-16(11-18,17-14-9-10-14)13-7-5-4-6-8-13/h4-8,14,17-18H,9-12H2,1-3H3
InChIKeyDFTFJBDRHXLQOJ-UHFFFAOYSA-N
XLogP3.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol?
The IUPAC name of 3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol (CID 64820406) is 3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol.
What is the SMILES notation for 3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol?
The canonical SMILES for 3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol is CC(C)(C)SCC(CO)(NC1CC1)c1ccccc1.
What is the InChIKey of 3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol?
The InChIKey is DFTFJBDRHXLQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-15(2,3)19-12-16(11-18,17-14-9-10-14)13-7-5-4-6-8-13/h4-8,14,17-18H,9-12H2,1-3H3.
What are the key properties of 3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol?
3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol has a molecular weight of 279.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylpropan-1-ol is sourced from PubChem (CID 64820406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).