2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol

C9H17NO2S3 — CID 103073491

IUPAC2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C9H17NO2S3/c1-8(6-13)5-10-3-4-14-7-9(10)15(2,11)12/h9,13H,1,3-7H2,2H3
InChIKeyZEIMACPFFAUOPW-UHFFFAOYSA-N
MW267.44 g/mol
LogP0.89
Rot. Bonds4

About 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol

2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol (PubChem CID 103073491) has the molecular formula C9H17NO2S3 and a molecular weight of 267.44 g/mol. Its IUPAC name is 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol
PubChem CID103073491
Molecular FormulaC9H17NO2S3
Molecular Weight267.44 g/mol
Exact Mass267.04
IUPAC Name2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C9H17NO2S3/c1-8(6-13)5-10-3-4-14-7-9(10)15(2,11)12/h9,13H,1,3-7H2,2H3
InChIKeyZEIMACPFFAUOPW-UHFFFAOYSA-N
XLogP0.89
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol (CID 103073491) is 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCSCC1S(C)(=O)=O.
What is the InChIKey of 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is ZEIMACPFFAUOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S3/c1-8(6-13)5-10-3-4-14-7-9(10)15(2,11)12/h9,13H,1,3-7H2,2H3.
What are the key properties of 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol?
2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 267.44 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).