4-ethylidene-3-methoxy-2-methylthiane

C9H16OS — CID 123485009

IUPAC4-ethylidene-3-methoxy-2-methylthiane
SMILESCC=C1CCSC(C)C1OC
InChIInChI=1S/C9H16OS/c1-4-8-5-6-11-7(2)9(8)10-3/h4,7,9H,5-6H2,1-3H3
InChIKeyXZSGNBJPUVOIEY-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.47
Rot. Bonds1

About 4-ethylidene-3-methoxy-2-methylthiane

4-ethylidene-3-methoxy-2-methylthiane (PubChem CID 123485009) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 4-ethylidene-3-methoxy-2-methylthiane.

Molecular Properties

Compound Name4-ethylidene-3-methoxy-2-methylthiane
PubChem CID123485009
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name4-ethylidene-3-methoxy-2-methylthiane
SMILESCC=C1CCSC(C)C1OC
InChIInChI=1S/C9H16OS/c1-4-8-5-6-11-7(2)9(8)10-3/h4,7,9H,5-6H2,1-3H3
InChIKeyXZSGNBJPUVOIEY-UHFFFAOYSA-N
XLogP2.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20514306
2-Pent-1-enyl-4-propyl-1,3-oxathiane
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4-(2-Methoxyethylidene)thiane
CID 59255544
4-methoxy-3,4,6,7-tetrahydro-2H-thiochromene
CID 68216010
3-Methoxy-2-methyl-4-methylidenethiane
CID 88988799
(4Z)-4-ethylidene-3-methoxy-2-methylthiane
CID 88988817
(3S,6R)-3-methoxy-6-(methylsulfanylmethyl)cyclohexene
CID 89901870
(6S)-2-ethenyl-3-ethyl-6-methyl-5-[(Z)-prop-1-enyl]-1,4-oxathiane
CID 144336806
2-(1-methoxyethyl)-5-propan-2-yl-4H-thiopyran
CID 146366994
2,3,5,7,8,8a-Hexahydrothiopyrano[4,3-b]pyran
CID 173407241
2-[(E)-2-methylhept-1-enyl]-1,3-oxathiane
CID 13596926
4-Methyl-1-oxa-9-thiaspiro[5.5]undec-3-ene
CID 102531155

Frequently Asked Questions

What is the IUPAC name of 4-ethylidene-3-methoxy-2-methylthiane?
The IUPAC name of 4-ethylidene-3-methoxy-2-methylthiane (CID 123485009) is 4-ethylidene-3-methoxy-2-methylthiane.
What is the SMILES notation for 4-ethylidene-3-methoxy-2-methylthiane?
The canonical SMILES for 4-ethylidene-3-methoxy-2-methylthiane is CC=C1CCSC(C)C1OC.
What is the InChIKey of 4-ethylidene-3-methoxy-2-methylthiane?
The InChIKey is XZSGNBJPUVOIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-8-5-6-11-7(2)9(8)10-3/h4,7,9H,5-6H2,1-3H3.
What are the key properties of 4-ethylidene-3-methoxy-2-methylthiane?
4-ethylidene-3-methoxy-2-methylthiane has a molecular weight of 172.29 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylidene-3-methoxy-2-methylthiane is sourced from PubChem (CID 123485009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).