2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene

C10H16OS — CID 154642895

IUPAC2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene
SMILESCC(C)OCSC1=CCCC=C1
InChIInChI=1S/C10H16OS/c1-9(2)11-8-12-10-6-4-3-5-7-10/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyRTSPWNIIZNDQFE-UHFFFAOYSA-N
MW184.30 g/mol
LogP3.34
Rot. Bonds4

About 2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene

2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene (PubChem CID 154642895) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene
PubChem CID154642895
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene
SMILESCC(C)OCSC1=CCCC=C1
InChIInChI=1S/C10H16OS/c1-9(2)11-8-12-10-6-4-3-5-7-10/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyRTSPWNIIZNDQFE-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Methoxy-2-methylsulfanylcyclohexa-1,3-diene
CID 123710975
Methoxymethane;1-methylsulfanylcyclohexa-1,3-diene
CID 142206690
(3Z,5E)-6-methoxy-2-methylsulfanylocta-1,3,5-triene
CID 156255248
2-(Ethoxymethylsulfanyl)cyclohexa-1,3-diene
CID 162728396
2-(Methoxymethylsulfanyl)cyclohexa-1,3-diene
CID 176555670
2-(Ethoxymethylsulfanyl)cyclopenta-1,3-diene
CID 22555555

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene (CID 154642895) is 2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene is CC(C)OCSC1=CCCC=C1.
What is the InChIKey of 2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is RTSPWNIIZNDQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-9(2)11-8-12-10-6-4-3-5-7-10/h4,6-7,9H,3,5,8H2,1-2H3.
What are the key properties of 2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene?
2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 184.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 154642895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).