1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol

C18H22ClNO2S — CID 90673169

IUPAC1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNO2S/c1-13(2)20-11-15(21)12-22-16-5-9-18(10-6-16)23-17-7-3-14(19)4-8-17/h3-10,13,15,20-21H,11-12H2,1-2H3
InChIKeyHNJVNQAPIMPKQF-UHFFFAOYSA-N
MW351.90 g/mol
LogP4.23
Rot. Bonds8

About 1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 90673169) has the molecular formula C18H22ClNO2S and a molecular weight of 351.90 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID90673169
Molecular FormulaC18H22ClNO2S
Molecular Weight351.90 g/mol
Exact Mass351.11
IUPAC Name1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNO2S/c1-13(2)20-11-15(21)12-22-16-5-9-18(10-6-16)23-17-7-3-14(19)4-8-17/h3-10,13,15,20-21H,11-12H2,1-2H3
InChIKeyHNJVNQAPIMPKQF-UHFFFAOYSA-N
XLogP4.23
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 90673169) is 1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccc(Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is HNJVNQAPIMPKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2S/c1-13(2)20-11-15(21)12-22-16-5-9-18(10-6-16)23-17-7-3-14(19)4-8-17/h3-10,13,15,20-21H,11-12H2,1-2H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 351.90 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 90673169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).