4-ethenylthiane;hydrate

C7H14OS — CID 174973820

IUPAC4-ethenylthiane;hydrate
SMILESC=CC1CCSCC1.O
InChIInChI=1S/C7H12S.H2O/c1-2-7-3-5-8-6-4-7;/h2,7H,1,3-6H2;1H2
InChIKeyNUVCWUPUDCXTOY-UHFFFAOYSA-N
MW146.26 g/mol
LogP1.49
Rot. Bonds1

About 4-ethenylthiane;hydrate

4-ethenylthiane;hydrate (PubChem CID 174973820) has the molecular formula C7H14OS and a molecular weight of 146.26 g/mol. Its IUPAC name is 4-ethenylthiane;hydrate.

Molecular Properties

Compound Name4-ethenylthiane;hydrate
PubChem CID174973820
Molecular FormulaC7H14OS
Molecular Weight146.26 g/mol
Exact Mass146.08
IUPAC Name4-ethenylthiane;hydrate
SMILESC=CC1CCSCC1.O
InChIInChI=1S/C7H12S.H2O/c1-2-7-3-5-8-6-4-7;/h2,7H,1,3-6H2;1H2
InChIKeyNUVCWUPUDCXTOY-UHFFFAOYSA-N
XLogP1.49
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dimethyl-3,4-dihydro-2H-thiopyran
CID 134996658
3-Prop-2-enylthiane
CID 130067813
2,3-dimethyl-3,4-dihydro-2H-thiopyran
CID 57193309
4-Ethenylthiane
CID 57312674
4-Ethenylthiane 1-oxide
CID 118203187
3-Ethenylthiane
CID 130518571
4-ethyl-3,4-dihydro-2H-thiopyran
CID 140017909
3-ethyl-3,4-dihydro-2H-thiopyran
CID 140017925
4-Ethenylthiane;propane
CID 143374226
4-Propa-1,2-dienylthiane
CID 145483614
3,5-Bis(ethenyl)thiane
CID 151939220
4-Prop-2-enylthiane
CID 130067807

Frequently Asked Questions

What is the IUPAC name of 4-ethenylthiane;hydrate?
The IUPAC name of 4-ethenylthiane;hydrate (CID 174973820) is 4-ethenylthiane;hydrate.
What is the SMILES notation for 4-ethenylthiane;hydrate?
The canonical SMILES for 4-ethenylthiane;hydrate is C=CC1CCSCC1.O.
What is the InChIKey of 4-ethenylthiane;hydrate?
The InChIKey is NUVCWUPUDCXTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S.H2O/c1-2-7-3-5-8-6-4-7;/h2,7H,1,3-6H2;1H2.
What are the key properties of 4-ethenylthiane;hydrate?
4-ethenylthiane;hydrate has a molecular weight of 146.26 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylthiane;hydrate is sourced from PubChem (CID 174973820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).