2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane

C10H16ClNO3S2 — CID 88653581

IUPAC2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane
SMILESC.O=C(O)CN1C(=O)C(CCCCCl)SC1=S
InChIInChI=1S/C9H12ClNO3S2.CH4/c10-4-2-1-3-6-8(14)11(5-7(12)13)9(15)16-6;/h6H,1-5H2,(H,12,13);1H4
InChIKeyOJGNOPWMOLAKOJ-UHFFFAOYSA-N
MW297.83 g/mol
LogP2.35
Rot. Bonds6

About 2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane

2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane (PubChem CID 88653581) has the molecular formula C10H16ClNO3S2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane.

Molecular Properties

Compound Name2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane
PubChem CID88653581
Molecular FormulaC10H16ClNO3S2
Molecular Weight297.83 g/mol
Exact Mass297.03
IUPAC Name2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane
SMILESC.O=C(O)CN1C(=O)C(CCCCCl)SC1=S
InChIInChI=1S/C9H12ClNO3S2.CH4/c10-4-2-1-3-6-8(14)11(5-7(12)13)9(15)16-6;/h6H,1-5H2,(H,12,13);1H4
InChIKeyOJGNOPWMOLAKOJ-UHFFFAOYSA-N
XLogP2.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane?
The IUPAC name of 2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane (CID 88653581) is 2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane.
What is the SMILES notation for 2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane?
The canonical SMILES for 2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane is C.O=C(O)CN1C(=O)C(CCCCCl)SC1=S.
What is the InChIKey of 2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane?
The InChIKey is OJGNOPWMOLAKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3S2.CH4/c10-4-2-1-3-6-8(14)11(5-7(12)13)9(15)16-6;/h6H,1-5H2,(H,12,13);1H4.
What are the key properties of 2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane?
2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane has a molecular weight of 297.83 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane is sourced from PubChem (CID 88653581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).