3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine

C16H27NOS — CID 64659532

IUPAC3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)S(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NOS/c1-6-11-17-13(4)14(5)19(18)16-9-7-15(8-10-16)12(2)3/h7-10,12-14,17H,6,11H2,1-5H3
InChIKeySHMYKWRAMWBNHC-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.69
Rot. Bonds7

About 3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine

3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine (PubChem CID 64659532) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine
PubChem CID64659532
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)S(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NOS/c1-6-11-17-13(4)14(5)19(18)16-9-7-15(8-10-16)12(2)3/h7-10,12-14,17H,6,11H2,1-5H3
InChIKeySHMYKWRAMWBNHC-UHFFFAOYSA-N
XLogP3.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine?
The IUPAC name of 3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine (CID 64659532) is 3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine?
The canonical SMILES for 3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine is CCCNC(C)C(C)S(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine?
The InChIKey is SHMYKWRAMWBNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-6-11-17-13(4)14(5)19(18)16-9-7-15(8-10-16)12(2)3/h7-10,12-14,17H,6,11H2,1-5H3.
What are the key properties of 3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine?
3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine has a molecular weight of 281.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)sulfinyl-N-propylbutan-2-amine is sourced from PubChem (CID 64659532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).