1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one

C10H18O3S — CID 157112532

IUPAC1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one
SMILESC=S1(=O)CCC(O)(C(=O)C(C)C)CC1
InChIInChI=1S/C10H18O3S/c1-8(2)9(11)10(12)4-6-14(3,13)7-5-10/h8,12H,3-7H2,1-2H3
InChIKeyPKSLCBNQIOJILN-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.45
Rot. Bonds2

About 1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one

1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one (PubChem CID 157112532) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one
PubChem CID157112532
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one
SMILESC=S1(=O)CCC(O)(C(=O)C(C)C)CC1
InChIInChI=1S/C10H18O3S/c1-8(2)9(11)10(12)4-6-14(3,13)7-5-10/h8,12H,3-7H2,1-2H3
InChIKeyPKSLCBNQIOJILN-UHFFFAOYSA-N
XLogP0.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one 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

2-methyl-1-(1-methylcycloundecyl)propan-1-one
CID 123902684
1-(3-amino-1-hydroxycyclobutyl)-2-methylpropan-1-one
CID 58503260
1-(1-methoxycyclopentyl)-2-methylpropan-1-one
CID 104610067
2-methyl-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116569850
7-methylidene-7λ6-thia-2-azaspiro[3.5]nonane 7-oxide
CID 157263117
ethane;1-methylidene-4-propan-2-yl-1,4-thiazinane 1-oxide
CID 158908993
2-methyl-1-[1-(2-methylpropyl)cyclohexyl]propan-1-one
CID 58210371
2-methyl-1-(1-propan-2-yloxycyclohexyl)propan-1-one
CID 176614549
1-(1-cyclopropylcyclopropyl)-2-methylpropan-1-one
CID 171594237
1-(2-methylpropanoyl)cyclopropane-1-carbonitrile
CID 67478341
methyl 1-(2-methylpropanoyl)cyclopropane-1-carboxylate
CID 79554685
2-methyl-1-[1-(3-methylbutan-2-yloxy)cyclopentyl]propan-1-one
CID 176614503

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one (CID 157112532) is 1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one is C=S1(=O)CCC(O)(C(=O)C(C)C)CC1.
What is the InChIKey of 1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one?
The InChIKey is PKSLCBNQIOJILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-8(2)9(11)10(12)4-6-14(3,13)7-5-10/h8,12H,3-7H2,1-2H3.
What are the key properties of 1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one?
1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one has a molecular weight of 218.32 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one is sourced from PubChem (CID 157112532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).