4-prop-2-enylthiane

C8H14S — CID 130067807

IUPAC4-prop-2-enylthiane
SMILESC=CCC1CCSCC1
InChIInChI=1S/C8H14S/c1-2-3-8-4-6-9-7-5-8/h2,8H,1,3-7H2
InChIKeyXBARBUFRNHXUSA-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.71
Rot. Bonds2

About 4-prop-2-enylthiane

4-prop-2-enylthiane (PubChem CID 130067807) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 4-prop-2-enylthiane.

Molecular Properties

Compound Name4-prop-2-enylthiane
PubChem CID130067807
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name4-prop-2-enylthiane
SMILESC=CCC1CCSCC1
InChIInChI=1S/C8H14S/c1-2-3-8-4-6-9-7-5-8/h2,8H,1,3-7H2
InChIKeyXBARBUFRNHXUSA-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.71
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

3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran
CID 14223532
3-{[(Prop-2-en-1-yl)sulfanyl]methyl}-3,4-dihydro-2H-thiopyran
CID 14223534
3-Prop-2-enylthiolane
CID 12759728
(4S,5S)-4-methyl-5-methylsulfanylhex-1-ene
CID 134980226
(2S,3S)-2,3-dimethyl-3,4-dihydro-2H-thiopyran
CID 134996658
3-Prop-2-enylthiane
CID 130067813
(3R)-3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran
CID 162846130
4-Methyl-6-methylsulfanylhex-1-ene
CID 53759535
4-Ethyl-2-prop-2-enylthiane
CID 54118197
2-Prop-2-enyl-4-propylthiane
CID 54285710
2,3-dimethyl-3,4-dihydro-2H-thiopyran
CID 57193309
4-Ethenylthiane
CID 57312674

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylthiane?
The IUPAC name of 4-prop-2-enylthiane (CID 130067807) is 4-prop-2-enylthiane.
What is the SMILES notation for 4-prop-2-enylthiane?
The canonical SMILES for 4-prop-2-enylthiane is C=CCC1CCSCC1.
What is the InChIKey of 4-prop-2-enylthiane?
The InChIKey is XBARBUFRNHXUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-2-3-8-4-6-9-7-5-8/h2,8H,1,3-7H2.
What are the key properties of 4-prop-2-enylthiane?
4-prop-2-enylthiane has a molecular weight of 142.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylthiane is sourced from PubChem (CID 130067807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).