S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate

C16H15BrO2S — CID 177434874

IUPACS-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate
SMILESCc1ccc(SC(=O)C[C@@H](O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H15BrO2S/c1-11-5-7-14(8-6-11)20-16(19)10-15(18)12-3-2-4-13(17)9-12/h2-9,15,18H,10H2,1H3/t15-/m1/s1
InChIKeyNQTXOZRKKOPMKQ-OAHLLOKOSA-N
MW351.27 g/mol
LogP4.50
Rot. Bonds4

About S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate

S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate (PubChem CID 177434874) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate
PubChem CID177434874
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC NameS-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate
SMILESCc1ccc(SC(=O)C[C@@H](O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H15BrO2S/c1-11-5-7-14(8-6-11)20-16(19)10-15(18)12-3-2-4-13(17)9-12/h2-9,15,18H,10H2,1H3/t15-/m1/s1
InChIKeyNQTXOZRKKOPMKQ-OAHLLOKOSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
3-(3-bromophenyl)-N,3-dihydroxy-N-methylpropanamide
CID 155534689
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
1-(3-bromophenyl)-3-methylidenepentan-1-ol
CID 66044340
1-(3-bromophenyl)butan-1-ol
CID 18417756
1-(3-bromophenyl)-4-methylpentan-1-ol
CID 62608745
4-hydroxy-4-(3-methylphenyl)butan-2-one
CID 14268468
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one
CID 17370256
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
2-(3-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 63407740

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate?
The IUPAC name of S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate (CID 177434874) is S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate.
What is the SMILES notation for S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate?
The canonical SMILES for S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate is Cc1ccc(SC(=O)C[C@@H](O)c2cccc(Br)c2)cc1.
What is the InChIKey of S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate?
The InChIKey is NQTXOZRKKOPMKQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-11-5-7-14(8-6-11)20-16(19)10-15(18)12-3-2-4-13(17)9-12/h2-9,15,18H,10H2,1H3/t15-/m1/s1.
What are the key properties of S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate?
S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate has a molecular weight of 351.27 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate is sourced from PubChem (CID 177434874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).