1-methylidene-4-(methylsulfanylmethoxy)cyclohexane

C9H16OS — CID 91102634

IUPAC1-methylidene-4-(methylsulfanylmethoxy)cyclohexane
SMILESC=C1CCC(OCSC)CC1
InChIInChI=1S/C9H16OS/c1-8-3-5-9(6-4-8)10-7-11-2/h9H,1,3-7H2,2H3
InChIKeyLLRFHUJXGVPSGA-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.82
Rot. Bonds3

About 1-methylidene-4-(methylsulfanylmethoxy)cyclohexane

1-methylidene-4-(methylsulfanylmethoxy)cyclohexane (PubChem CID 91102634) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 1-methylidene-4-(methylsulfanylmethoxy)cyclohexane.

Molecular Properties

Compound Name1-methylidene-4-(methylsulfanylmethoxy)cyclohexane
PubChem CID91102634
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name1-methylidene-4-(methylsulfanylmethoxy)cyclohexane
SMILESC=C1CCC(OCSC)CC1
InChIInChI=1S/C9H16OS/c1-8-3-5-9(6-4-8)10-7-11-2/h9H,1,3-7H2,2H3
InChIKeyLLRFHUJXGVPSGA-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Cyclohexanol, 1-methoxy-3-methylene-, (+-)-
CID 145304
1-Methoxy-4-methylidenecyclohexane
CID 13808286
2-Methylhex-1-enoxycyclohexane
CID 57200948
1-Butoxy-4-methylidenecyclohexane
CID 59498894
[(E)-2-methylhex-1-enoxy]cyclohexane
CID 67939074
1-Methylidene-4-(methylsulfinylmethoxy)cyclohexane
CID 90692399
1-Methylidene-3-propoxycyclohexane
CID 90729907
1-Methylidene-4-(methylsulfonylmethoxy)cyclohexane
CID 90932789
1-Ethoxy-4-methylidenecyclohexane
CID 91032665
1-Butoxy-3-methylidenecyclohexane
CID 91169107
1-Methylidene-4-propoxycyclohexane
CID 91324653
1-Ethoxy-3-methylidenecyclohexane
CID 91366627

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4-(methylsulfanylmethoxy)cyclohexane?
The IUPAC name of 1-methylidene-4-(methylsulfanylmethoxy)cyclohexane (CID 91102634) is 1-methylidene-4-(methylsulfanylmethoxy)cyclohexane.
What is the SMILES notation for 1-methylidene-4-(methylsulfanylmethoxy)cyclohexane?
The canonical SMILES for 1-methylidene-4-(methylsulfanylmethoxy)cyclohexane is C=C1CCC(OCSC)CC1.
What is the InChIKey of 1-methylidene-4-(methylsulfanylmethoxy)cyclohexane?
The InChIKey is LLRFHUJXGVPSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-8-3-5-9(6-4-8)10-7-11-2/h9H,1,3-7H2,2H3.
What are the key properties of 1-methylidene-4-(methylsulfanylmethoxy)cyclohexane?
1-methylidene-4-(methylsulfanylmethoxy)cyclohexane has a molecular weight of 172.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-(methylsulfanylmethoxy)cyclohexane is sourced from PubChem (CID 91102634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).