S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate

C14H18O4S2 — CID 161241418

IUPACS-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate
SMILESCC(=O)[C@H](CSC(=O)c1ccco1)CC(=O)C(C)(C)S
InChIInChI=1S/C14H18O4S2/c1-9(15)10(7-12(16)14(2,3)19)8-20-13(17)11-5-4-6-18-11/h4-6,10,19H,7-8H2,1-3H3/t10-/m0/s1
InChIKeyASELALJTRIQKFG-JTQLQIEISA-N
MW314.43 g/mol
LogP3.03
Rot. Bonds7

About S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate

S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate (PubChem CID 161241418) has the molecular formula C14H18O4S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate.

Molecular Properties

Compound NameS-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate
PubChem CID161241418
Molecular FormulaC14H18O4S2
Molecular Weight314.43 g/mol
Exact Mass314.06
IUPAC NameS-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate
SMILESCC(=O)[C@H](CSC(=O)c1ccco1)CC(=O)C(C)(C)S
InChIInChI=1S/C14H18O4S2/c1-9(15)10(7-12(16)14(2,3)19)8-20-13(17)11-5-4-6-18-11/h4-6,10,19H,7-8H2,1-3H3/t10-/m0/s1
InChIKeyASELALJTRIQKFG-JTQLQIEISA-N
XLogP3.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-prop-2-enyl furan-2-carbothioate
CID 20981613
1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid
CID 23347616
4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
2-ethyl-1-(furan-2-yl)butan-1-one
CID 14709528
furan-2-carboxylic acid;methanol
CID 70611195
4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
CID 102033516
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
1-(furan-2-yl)-4-methoxy-4-methylpentane-1,3-dione
CID 165483416
2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone
CID 79682024
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
N-(2-hydroxy-2-methylpropanoyl)furan-2-carboxamide
CID 174420359

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate?
The IUPAC name of S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate (CID 161241418) is S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate.
What is the SMILES notation for S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate?
The canonical SMILES for S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate is CC(=O)[C@H](CSC(=O)c1ccco1)CC(=O)C(C)(C)S.
What is the InChIKey of S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate?
The InChIKey is ASELALJTRIQKFG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18O4S2/c1-9(15)10(7-12(16)14(2,3)19)8-20-13(17)11-5-4-6-18-11/h4-6,10,19H,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate?
S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate has a molecular weight of 314.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate is sourced from PubChem (CID 161241418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).