3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol

C17H27NOS — CID 64807451

IUPAC3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol
SMILESCNC(CO)(CSc1ccc(C(C)(C)C)cc1)C1CC1
InChIInChI=1S/C17H27NOS/c1-16(2,3)13-7-9-15(10-8-13)20-12-17(11-19,18-4)14-5-6-14/h7-10,14,18-19H,5-6,11-12H2,1-4H3
InChIKeyXSOCVYPNMHYUSI-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.44
Rot. Bonds6

About 3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol

3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol (PubChem CID 64807451) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol
PubChem CID64807451
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol
SMILESCNC(CO)(CSc1ccc(C(C)(C)C)cc1)C1CC1
InChIInChI=1S/C17H27NOS/c1-16(2,3)13-7-9-15(10-8-13)20-12-17(11-19,18-4)14-5-6-14/h7-10,14,18-19H,5-6,11-12H2,1-4H3
InChIKeyXSOCVYPNMHYUSI-UHFFFAOYSA-N
XLogP3.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol (CID 64807451) is 3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol is CNC(CO)(CSc1ccc(C(C)(C)C)cc1)C1CC1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol?
The InChIKey is XSOCVYPNMHYUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-16(2,3)13-7-9-15(10-8-13)20-12-17(11-19,18-4)14-5-6-14/h7-10,14,18-19H,5-6,11-12H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol?
3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol has a molecular weight of 293.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propan-1-ol is sourced from PubChem (CID 64807451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).