1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one

C11H19NOS2 — CID 10824287

IUPAC1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C(=S)SC[C@@H]1C(C)(C)C
InChIInChI=1S/C11H19NOS2/c1-7(2)9(13)12-8(11(3,4)5)6-15-10(12)14/h7-8H,6H2,1-5H3/t8-/m1/s1
InChIKeyKJBMCZPNFCMQBA-MRVPVSSYSA-N
MW245.41 g/mol
LogP2.92
Rot. Bonds1

About 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one

1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one (PubChem CID 10824287) has the molecular formula C11H19NOS2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
PubChem CID10824287
Molecular FormulaC11H19NOS2
Molecular Weight245.41 g/mol
Exact Mass245.09
IUPAC Name1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C(=S)SC[C@@H]1C(C)(C)C
InChIInChI=1S/C11H19NOS2/c1-7(2)9(13)12-8(11(3,4)5)6-15-10(12)14/h7-8H,6H2,1-5H3/t8-/m1/s1
InChIKeyKJBMCZPNFCMQBA-MRVPVSSYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one (CID 10824287) is 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C(=S)SC[C@@H]1C(C)(C)C.
What is the InChIKey of 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one?
The InChIKey is KJBMCZPNFCMQBA-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19NOS2/c1-7(2)9(13)12-8(11(3,4)5)6-15-10(12)14/h7-8H,6H2,1-5H3/t8-/m1/s1.
What are the key properties of 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one?
1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one has a molecular weight of 245.41 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 10824287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).