S-(4-bromophenyl) morpholine-4-carbothioate

C11H12BrNO2S — CID 121219827

IUPACS-(4-bromophenyl) morpholine-4-carbothioate
SMILESO=C(Sc1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C11H12BrNO2S/c12-9-1-3-10(4-2-9)16-11(14)13-5-7-15-8-6-13/h1-4H,5-8H2
InChIKeyZQVUVDPTLCHBEM-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.99
Rot. Bonds1

About S-(4-bromophenyl) morpholine-4-carbothioate

S-(4-bromophenyl) morpholine-4-carbothioate (PubChem CID 121219827) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is S-(4-bromophenyl) morpholine-4-carbothioate.

Molecular Properties

Compound NameS-(4-bromophenyl) morpholine-4-carbothioate
PubChem CID121219827
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC NameS-(4-bromophenyl) morpholine-4-carbothioate
SMILESO=C(Sc1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C11H12BrNO2S/c12-9-1-3-10(4-2-9)16-11(14)13-5-7-15-8-6-13/h1-4H,5-8H2
InChIKeyZQVUVDPTLCHBEM-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-bromophenyl) morpholine-4-carbothioate?
The IUPAC name of S-(4-bromophenyl) morpholine-4-carbothioate (CID 121219827) is S-(4-bromophenyl) morpholine-4-carbothioate.
What is the SMILES notation for S-(4-bromophenyl) morpholine-4-carbothioate?
The canonical SMILES for S-(4-bromophenyl) morpholine-4-carbothioate is O=C(Sc1ccc(Br)cc1)N1CCOCC1.
What is the InChIKey of S-(4-bromophenyl) morpholine-4-carbothioate?
The InChIKey is ZQVUVDPTLCHBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c12-9-1-3-10(4-2-9)16-11(14)13-5-7-15-8-6-13/h1-4H,5-8H2.
What are the key properties of S-(4-bromophenyl) morpholine-4-carbothioate?
S-(4-bromophenyl) morpholine-4-carbothioate has a molecular weight of 302.19 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-bromophenyl) morpholine-4-carbothioate is sourced from PubChem (CID 121219827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).