1-methylidene-1-oxothian-4-ol

C6H12O2S — CID 160510141

IUPAC1-methylidene-1-oxothian-4-ol
SMILESC=S1(=O)CCC(O)CC1
InChIInChI=1S/C6H12O2S/c1-9(8)4-2-6(7)3-5-9/h6-7H,1-5H2
InChIKeySAIDVFGCISYPBC-UHFFFAOYSA-N
MW148.23 g/mol
LogP-0.14
Rot. Bonds

About 1-methylidene-1-oxothian-4-ol

1-methylidene-1-oxothian-4-ol (PubChem CID 160510141) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 1-methylidene-1-oxothian-4-ol.

Molecular Properties

Compound Name1-methylidene-1-oxothian-4-ol
PubChem CID160510141
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name1-methylidene-1-oxothian-4-ol
SMILESC=S1(=O)CCC(O)CC1
InChIInChI=1S/C6H12O2S/c1-9(8)4-2-6(7)3-5-9/h6-7H,1-5H2
InChIKeySAIDVFGCISYPBC-UHFFFAOYSA-N
XLogP-0.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydrazinylidene-1-oxothian-4-ol
CID 129116466
1-methylidenethietane 1-oxide
CID 87945403
1-imino-1-oxothiolan-3-ol
CID 90139493
potassium cyclopropanol
CID 18764435
cyclohexane-1,4-diol
CID 11162
cyclobutanol;cyclopropanol
CID 175019048
cyclohexane-1,4-diol;hydrochloride
CID 141062883
4-(1,1-dioxo-1,3-thiazolidin-3-yl)cyclohexan-1-ol
CID 176696804
9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171951267
5,5-dimethylcyclononan-1-ol
CID 130122952
cyclopentanol;dihydrochloride
CID 86599054
cyclopropanamine;cyclopropanol
CID 67718225

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-1-oxothian-4-ol?
The IUPAC name of 1-methylidene-1-oxothian-4-ol (CID 160510141) is 1-methylidene-1-oxothian-4-ol.
What is the SMILES notation for 1-methylidene-1-oxothian-4-ol?
The canonical SMILES for 1-methylidene-1-oxothian-4-ol is C=S1(=O)CCC(O)CC1.
What is the InChIKey of 1-methylidene-1-oxothian-4-ol?
The InChIKey is SAIDVFGCISYPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-9(8)4-2-6(7)3-5-9/h6-7H,1-5H2.
What are the key properties of 1-methylidene-1-oxothian-4-ol?
1-methylidene-1-oxothian-4-ol has a molecular weight of 148.23 g/mol, XLogP of -0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-1-oxothian-4-ol is sourced from PubChem (CID 160510141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).