2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide

C16H28O2S — CID 176603385

IUPAC2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide
SMILESCC1(CCOC=C2CCCCC2)CCCCCS1=O
InChIInChI=1S/C16H28O2S/c1-16(10-6-3-7-13-19(16)17)11-12-18-14-15-8-4-2-5-9-15/h14H,2-13H2,1H3
InChIKeyNXMRAROZQKRCQV-UHFFFAOYSA-N
MW284.46 g/mol
LogP4.32
Rot. Bonds4

About 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide

2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide (PubChem CID 176603385) has the molecular formula C16H28O2S and a molecular weight of 284.46 g/mol. Its IUPAC name is 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide.

Molecular Properties

Compound Name2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide
PubChem CID176603385
Molecular FormulaC16H28O2S
Molecular Weight284.46 g/mol
Exact Mass284.18
IUPAC Name2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide
SMILESCC1(CCOC=C2CCCCC2)CCCCCS1=O
InChIInChI=1S/C16H28O2S/c1-16(10-6-3-7-13-19(16)17)11-12-18-14-15-8-4-2-5-9-15/h14H,2-13H2,1H3
InChIKeyNXMRAROZQKRCQV-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide?
The IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide (CID 176603385) is 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide.
What is the SMILES notation for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide?
The canonical SMILES for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide is CC1(CCOC=C2CCCCC2)CCCCCS1=O.
What is the InChIKey of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide?
The InChIKey is NXMRAROZQKRCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2S/c1-16(10-6-3-7-13-19(16)17)11-12-18-14-15-8-4-2-5-9-15/h14H,2-13H2,1H3.
What are the key properties of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide?
2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide has a molecular weight of 284.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide is sourced from PubChem (CID 176603385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).