(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone

C14H17NOS2 — CID 10707814

IUPAC(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone
SMILESCC(C)(C)C1CSC(=S)N1C(=O)c1ccccc1
InChIInChI=1S/C14H17NOS2/c1-14(2,3)11-9-18-13(17)15(11)12(16)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyMRANUAJXPARYBE-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.58
Rot. Bonds1

About (4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone

(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone (PubChem CID 10707814) has the molecular formula C14H17NOS2 and a molecular weight of 279.43 g/mol. Its IUPAC name is (4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone
PubChem CID10707814
Molecular FormulaC14H17NOS2
Molecular Weight279.43 g/mol
Exact Mass279.08
IUPAC Name(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone
SMILESCC(C)(C)C1CSC(=S)N1C(=O)c1ccccc1
InChIInChI=1S/C14H17NOS2/c1-14(2,3)11-9-18-13(17)15(11)12(16)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyMRANUAJXPARYBE-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.58
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 (4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone?
The IUPAC name of (4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone (CID 10707814) is (4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone.
What is the SMILES notation for (4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone?
The canonical SMILES for (4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone is CC(C)(C)C1CSC(=S)N1C(=O)c1ccccc1.
What is the InChIKey of (4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone?
The InChIKey is MRANUAJXPARYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS2/c1-14(2,3)11-9-18-13(17)15(11)12(16)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3.
What are the key properties of (4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone?
(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone has a molecular weight of 279.43 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone is sourced from PubChem (CID 10707814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).