2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol

C16H25NOS — CID 64805810

IUPAC2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol
SMILESCC(C)(C)c1ccc(SCC(N)(CO)C2CC2)cc1
InChIInChI=1S/C16H25NOS/c1-15(2,3)12-6-8-14(9-7-12)19-11-16(17,10-18)13-4-5-13/h6-9,13,18H,4-5,10-11,17H2,1-3H3
InChIKeyUAGPQRZSQYMBIN-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.18
Rot. Bonds5

About 2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol

2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol (PubChem CID 64805810) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol.

Molecular Properties

Compound Name2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol
PubChem CID64805810
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol
SMILESCC(C)(C)c1ccc(SCC(N)(CO)C2CC2)cc1
InChIInChI=1S/C16H25NOS/c1-15(2,3)12-6-8-14(9-7-12)19-11-16(17,10-18)13-4-5-13/h6-9,13,18H,4-5,10-11,17H2,1-3H3
InChIKeyUAGPQRZSQYMBIN-UHFFFAOYSA-N
XLogP3.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol?
The IUPAC name of 2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol (CID 64805810) is 2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol.
What is the SMILES notation for 2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol?
The canonical SMILES for 2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol is CC(C)(C)c1ccc(SCC(N)(CO)C2CC2)cc1.
What is the InChIKey of 2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol?
The InChIKey is UAGPQRZSQYMBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-15(2,3)12-6-8-14(9-7-12)19-11-16(17,10-18)13-4-5-13/h6-9,13,18H,4-5,10-11,17H2,1-3H3.
What are the key properties of 2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol?
2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol has a molecular weight of 279.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-tert-butylphenyl)sulfanyl-2-cyclopropylpropan-1-ol is sourced from PubChem (CID 64805810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).