3-prop-2-enylthiane

C8H14S — CID 130067813

IUPAC3-prop-2-enylthiane
SMILESC=CCC1CCCSC1
InChIInChI=1S/C8H14S/c1-2-4-8-5-3-6-9-7-8/h2,8H,1,3-7H2
InChIKeyMKYDRIHIJIYRCT-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.71
Rot. Bonds2

About 3-prop-2-enylthiane

3-prop-2-enylthiane (PubChem CID 130067813) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 3-prop-2-enylthiane.

Molecular Properties

Compound Name3-prop-2-enylthiane
PubChem CID130067813
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name3-prop-2-enylthiane
SMILESC=CCC1CCCSC1
InChIInChI=1S/C8H14S/c1-2-4-8-5-3-6-9-7-8/h2,8H,1,3-7H2
InChIKeyMKYDRIHIJIYRCT-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

2-Ethenyl-2-prop-2-enylthiolane
CID 12351802
(2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane
CID 134945717
(4aR,8aS)-3,4,4a,5,6,8a-hexahydro-2H-thiochromene
CID 101997720
2-(thian-3-yl)-3,4-dihydro-2H-thiopyran
CID 20475573
1-Methyl-4-(3-methylbut-3-enyl)thian-1-ium
CID 20664953
4-Ethyl-2-prop-2-enylthiane
CID 54118197
2-Prop-2-enyl-4-propylthiane
CID 54285710
2,3-Diethyl-2,3-dihydrothiophene
CID 57188312
4-Ethenylthiane
CID 57312674
2,3-Dimethyl-2,3,4,5-tetrahydrothiepine
CID 58293735
2,3-di(propan-2-yl)-3,4-dihydro-2H-thiopyran
CID 58469207
2,2,3-Tris(prop-2-enyl)thietane
CID 67278630

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylthiane?
The IUPAC name of 3-prop-2-enylthiane (CID 130067813) is 3-prop-2-enylthiane.
What is the SMILES notation for 3-prop-2-enylthiane?
The canonical SMILES for 3-prop-2-enylthiane is C=CCC1CCCSC1.
What is the InChIKey of 3-prop-2-enylthiane?
The InChIKey is MKYDRIHIJIYRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-2-4-8-5-3-6-9-7-8/h2,8H,1,3-7H2.
What are the key properties of 3-prop-2-enylthiane?
3-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 3-prop-2-enylthiane is sourced from PubChem (CID 130067813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).