2-methoxy-1-methylidene-4-methylsulfanylcyclohexane

C9H16OS — CID 90733120

IUPAC2-methoxy-1-methylidene-4-methylsulfanylcyclohexane
SMILESC=C1CCC(SC)CC1OC
InChIInChI=1S/C9H16OS/c1-7-4-5-8(11-3)6-9(7)10-2/h8-9H,1,4-6H2,2-3H3
InChIKeyYZTXSIVPUUBXHP-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.47
Rot. Bonds2

About 2-methoxy-1-methylidene-4-methylsulfanylcyclohexane

2-methoxy-1-methylidene-4-methylsulfanylcyclohexane (PubChem CID 90733120) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-methoxy-1-methylidene-4-methylsulfanylcyclohexane.

Molecular Properties

Compound Name2-methoxy-1-methylidene-4-methylsulfanylcyclohexane
PubChem CID90733120
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-methoxy-1-methylidene-4-methylsulfanylcyclohexane
SMILESC=C1CCC(SC)CC1OC
InChIInChI=1S/C9H16OS/c1-7-4-5-8(11-3)6-9(7)10-2/h8-9H,1,4-6H2,2-3H3
InChIKeyYZTXSIVPUUBXHP-UHFFFAOYSA-N
XLogP2.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

3-Methoxy-2-methyl-4-methylidenethiane
CID 88988799
2-Methoxy-4-methylidene-1-methylsulfanylcyclohexane
CID 91385479
1-Methylidene-4-(2-methylsulfanylethoxy)cyclohexane
CID 91474475
4-Ethylsulfonyl-2-methoxy-1-methylidenecyclohexane
CID 123142351
2-Methoxy-1-methylidene-4-methylsulfonylcyclohexane
CID 123382169
2-Methoxy-1-methylidene-4-propan-2-ylsulfonylcyclohexane
CID 123432423
(Z)-1-tert-butylsulfanyl-3-methoxy-2-methyloct-1-ene
CID 13197536

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-methylidene-4-methylsulfanylcyclohexane?
The IUPAC name of 2-methoxy-1-methylidene-4-methylsulfanylcyclohexane (CID 90733120) is 2-methoxy-1-methylidene-4-methylsulfanylcyclohexane.
What is the SMILES notation for 2-methoxy-1-methylidene-4-methylsulfanylcyclohexane?
The canonical SMILES for 2-methoxy-1-methylidene-4-methylsulfanylcyclohexane is C=C1CCC(SC)CC1OC.
What is the InChIKey of 2-methoxy-1-methylidene-4-methylsulfanylcyclohexane?
The InChIKey is YZTXSIVPUUBXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7-4-5-8(11-3)6-9(7)10-2/h8-9H,1,4-6H2,2-3H3.
What are the key properties of 2-methoxy-1-methylidene-4-methylsulfanylcyclohexane?
2-methoxy-1-methylidene-4-methylsulfanylcyclohexane has a molecular weight of 172.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-methylidene-4-methylsulfanylcyclohexane is sourced from PubChem (CID 90733120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).