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

C10H17NOS2 — CID 11701400

IUPAC1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCCC(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C10H17NOS2/c1-4-5-9(12)11-8(7(2)3)6-14-10(11)13/h7-8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyDHIAIYZBQPQVCD-MRVPVSSYSA-N
MW231.39 g/mol
LogP2.67
Rot. Bonds3

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

1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 11701400) has the molecular formula C10H17NOS2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID11701400
Molecular FormulaC10H17NOS2
Molecular Weight231.39 g/mol
Exact Mass231.08
IUPAC Name1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCCC(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C10H17NOS2/c1-4-5-9(12)11-8(7(2)3)6-14-10(11)13/h7-8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyDHIAIYZBQPQVCD-MRVPVSSYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.67
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-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of 1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (CID 11701400) is 1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for 1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for 1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is CCCC(=O)N1C(=S)SC[C@@H]1C(C)C.
What is the InChIKey of 1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is DHIAIYZBQPQVCD-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17NOS2/c1-4-5-9(12)11-8(7(2)3)6-14-10(11)13/h7-8H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of 1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 231.39 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 11701400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).