3-phenylthiomorpholine-4-sulfinic acid

C10H13NO2S2 — CID 71087504

IUPAC3-phenylthiomorpholine-4-sulfinic acid
SMILESO=S(O)N1CCSCC1c1ccccc1
InChIInChI=1S/C10H13NO2S2/c12-15(13)11-6-7-14-8-10(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)
InChIKeyLKJZJKKLWJJOHB-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.91
Rot. Bonds2

About 3-phenylthiomorpholine-4-sulfinic acid

3-phenylthiomorpholine-4-sulfinic acid (PubChem CID 71087504) has the molecular formula C10H13NO2S2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-phenylthiomorpholine-4-sulfinic acid.

Molecular Properties

Compound Name3-phenylthiomorpholine-4-sulfinic acid
PubChem CID71087504
Molecular FormulaC10H13NO2S2
Molecular Weight243.35 g/mol
Exact Mass243.04
IUPAC Name3-phenylthiomorpholine-4-sulfinic acid
SMILESO=S(O)N1CCSCC1c1ccccc1
InChIInChI=1S/C10H13NO2S2/c12-15(13)11-6-7-14-8-10(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)
InChIKeyLKJZJKKLWJJOHB-UHFFFAOYSA-N
XLogP1.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride
CID 119281363
4-(2-methoxyethyl)-3-phenylthiomorpholine
CID 56791335
(2S)-1-[(3R)-3-phenylthiomorpholin-4-yl]butan-2-ol
CID 124778640
(2R)-1-(3-phenylthiomorpholin-4-yl)butan-2-ol
CID 111488133
(2R)-1-[(3R)-3-phenylthiomorpholin-4-yl]butan-2-ol
CID 124505782
7-amino-1-(3-phenylthiomorpholin-4-yl)heptan-1-one
CID 119708915
4-amino-1-(3-phenylthiomorpholin-4-yl)pentan-1-one
CID 120559857
N-(2-chloro-3-pyridinyl)-2-(3-phenylthiomorpholin-4-yl)acetamide
CID 56805855
(6-methylsulfonyl-3-pyridinyl)-(3-phenylthiomorpholin-4-yl)methanone
CID 167751744
2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid
CID 119135595
4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride
CID 120588087
1-(3-phenylthiomorpholin-4-yl)-3-piperidin-4-ylbutan-1-one
CID 119708943

Frequently Asked Questions

What is the IUPAC name of 3-phenylthiomorpholine-4-sulfinic acid?
The IUPAC name of 3-phenylthiomorpholine-4-sulfinic acid (CID 71087504) is 3-phenylthiomorpholine-4-sulfinic acid.
What is the SMILES notation for 3-phenylthiomorpholine-4-sulfinic acid?
The canonical SMILES for 3-phenylthiomorpholine-4-sulfinic acid is O=S(O)N1CCSCC1c1ccccc1.
What is the InChIKey of 3-phenylthiomorpholine-4-sulfinic acid?
The InChIKey is LKJZJKKLWJJOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S2/c12-15(13)11-6-7-14-8-10(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13).
What are the key properties of 3-phenylthiomorpholine-4-sulfinic acid?
3-phenylthiomorpholine-4-sulfinic acid has a molecular weight of 243.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylthiomorpholine-4-sulfinic acid is sourced from PubChem (CID 71087504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).