1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol

C18H23NOS — CID 2725826

IUPAC1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol
SMILESCC(C)c1ccc(NCC(O)CSc2ccccc2)cc1
InChIInChI=1S/C18H23NOS/c1-14(2)15-8-10-16(11-9-15)19-12-17(20)13-21-18-6-4-3-5-7-18/h3-11,14,17,19-20H,12-13H2,1-2H3
InChIKeyBIEAYQPEGOMCSZ-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.38
Rot. Bonds7

About 1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol

1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol (PubChem CID 2725826) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is 1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol.

Molecular Properties

Compound Name1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol
PubChem CID2725826
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol
SMILESCC(C)c1ccc(NCC(O)CSc2ccccc2)cc1
InChIInChI=1S/C18H23NOS/c1-14(2)15-8-10-16(11-9-15)19-12-17(20)13-21-18-6-4-3-5-7-18/h3-11,14,17,19-20H,12-13H2,1-2H3
InChIKeyBIEAYQPEGOMCSZ-UHFFFAOYSA-N
XLogP4.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
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2-(4-bromoanilino)-1-(4-propan-2-ylphenyl)ethanol
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1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride
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3-phenylsulfanyl-N-(4-propan-2-ylphenyl)propanamide
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2-amino-3-(4-propan-2-ylanilino)propanoic acid
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1-(4-propan-2-ylanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
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(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-propan-2-ylanilino)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol?
The IUPAC name of 1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol (CID 2725826) is 1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol.
What is the SMILES notation for 1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol?
The canonical SMILES for 1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol is CC(C)c1ccc(NCC(O)CSc2ccccc2)cc1.
What is the InChIKey of 1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol?
The InChIKey is BIEAYQPEGOMCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-14(2)15-8-10-16(11-9-15)19-12-17(20)13-21-18-6-4-3-5-7-18/h3-11,14,17,19-20H,12-13H2,1-2H3.
What are the key properties of 1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol?
1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol has a molecular weight of 301.45 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol is sourced from PubChem (CID 2725826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).