3-ethenylthiane

C7H12S — CID 130518571

IUPAC3-ethenylthiane
SMILESC=CC1CCCSC1
InChIInChI=1S/C7H12S/c1-2-7-4-3-5-8-6-7/h2,7H,1,3-6H2
InChIKeyFLLZZEHSJQTCNE-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.32
Rot. Bonds1

About 3-ethenylthiane

3-ethenylthiane (PubChem CID 130518571) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 3-ethenylthiane.

Molecular Properties

Compound Name3-ethenylthiane
PubChem CID130518571
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name3-ethenylthiane
SMILESC=CC1CCCSC1
InChIInChI=1S/C7H12S/c1-2-7-4-3-5-8-6-7/h2,7H,1,3-6H2
InChIKeyFLLZZEHSJQTCNE-UHFFFAOYSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.32
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-en-1-yl)sulfanyl]methyl}-3,4-dihydro-2H-thiopyran
CID 14223534
2-Ethenylthiane
CID 12395281
3-methyl-3,4-dihydro-2H-thiopyran
CID 14223540
(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
3-Propyl-2,3-dihydrothiophene
CID 57228510
4-Ethenylthiane
CID 57312674
4-methyl-3,4-dihydro-2H-thiopyran
CID 58966977
3-Propyl-2,3-dihydrothiophen-2-ide;yttrium
CID 59112149
2-Propan-2-yl-2,3-dihydrothiophene
CID 70652999
3-(Ethylsulfanylmethyl)hex-1-ene
CID 88928470

Frequently Asked Questions

What is the IUPAC name of 3-ethenylthiane?
The IUPAC name of 3-ethenylthiane (CID 130518571) is 3-ethenylthiane.
What is the SMILES notation for 3-ethenylthiane?
The canonical SMILES for 3-ethenylthiane is C=CC1CCCSC1.
What is the InChIKey of 3-ethenylthiane?
The InChIKey is FLLZZEHSJQTCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-2-7-4-3-5-8-6-7/h2,7H,1,3-6H2.
What are the key properties of 3-ethenylthiane?
3-ethenylthiane has a molecular weight of 128.24 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylthiane is sourced from PubChem (CID 130518571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).