2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one

C11H13NOS3 — CID 166446512

IUPAC2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one
SMILESCC(C)C(=O)N1C(=S)SC[C@H]1c1cccs1
InChIInChI=1S/C11H13NOS3/c1-7(2)10(13)12-8(6-16-11(12)14)9-4-3-5-15-9/h3-5,7-8H,6H2,1-2H3/t8-/m0/s1
InChIKeyNYWMTEMNNNXKGC-QMMMGPOBSA-N
MW271.43 g/mol
LogP3.31
Rot. Bonds2

About 2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one

2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 166446512) has the molecular formula C11H13NOS3 and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one
PubChem CID166446512
Molecular FormulaC11H13NOS3
Molecular Weight271.43 g/mol
Exact Mass271.02
IUPAC Name2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one
SMILESCC(C)C(=O)N1C(=S)SC[C@H]1c1cccs1
InChIInChI=1S/C11H13NOS3/c1-7(2)10(13)12-8(6-16-11(12)14)9-4-3-5-15-9/h3-5,7-8H,6H2,1-2H3/t8-/m0/s1
InChIKeyNYWMTEMNNNXKGC-QMMMGPOBSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one (CID 166446512) is 2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one is CC(C)C(=O)N1C(=S)SC[C@H]1c1cccs1.
What is the InChIKey of 2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one?
The InChIKey is NYWMTEMNNNXKGC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NOS3/c1-7(2)10(13)12-8(6-16-11(12)14)9-4-3-5-15-9/h3-5,7-8H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one?
2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one has a molecular weight of 271.43 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4S)-2-sulfanylidene-4-thiophen-2-yl-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 166446512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).