4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide

C18H32O3S — CID 176603007

IUPAC4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide
SMILESCCC1(CCCOC=C2CCCCC2)CCCS(=O)(=O)CC1
InChIInChI=1S/C18H32O3S/c1-2-18(11-7-14-22(19,20)15-12-18)10-6-13-21-16-17-8-4-3-5-9-17/h16H,2-15H2,1H3
InChIKeyNAZWAAHROQFMDT-UHFFFAOYSA-N
MW328.52 g/mol
LogP4.63
Rot. Bonds6

About 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide

4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide (PubChem CID 176603007) has the molecular formula C18H32O3S and a molecular weight of 328.52 g/mol. Its IUPAC name is 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide
PubChem CID176603007
Molecular FormulaC18H32O3S
Molecular Weight328.52 g/mol
Exact Mass328.21
IUPAC Name4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide
SMILESCCC1(CCCOC=C2CCCCC2)CCCS(=O)(=O)CC1
InChIInChI=1S/C18H32O3S/c1-2-18(11-7-14-22(19,20)15-12-18)10-6-13-21-16-17-8-4-3-5-9-17/h16H,2-15H2,1H3
InChIKeyNAZWAAHROQFMDT-UHFFFAOYSA-N
XLogP4.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiane 1-oxide
CID 176602905
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide
CID 176602974
3-(Cyclohexylidenemethoxymethyl)-3-methylthiepane 1-oxide
CID 176602990
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603023
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiane 1-oxide
CID 176603053
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiolane 1,1-dioxide
CID 176603077
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide
CID 176603140
3-[2-(Cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide
CID 176603208
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
CID 176603293
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide
CID 176603385
3-[1-(Cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide
CID 176603477
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthiepane 1-oxide
CID 176603500

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide?
The IUPAC name of 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide (CID 176603007) is 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide.
What is the SMILES notation for 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide?
The canonical SMILES for 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide is CCC1(CCCOC=C2CCCCC2)CCCS(=O)(=O)CC1.
What is the InChIKey of 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide?
The InChIKey is NAZWAAHROQFMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3S/c1-2-18(11-7-14-22(19,20)15-12-18)10-6-13-21-16-17-8-4-3-5-9-17/h16H,2-15H2,1H3.
What are the key properties of 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide?
4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide has a molecular weight of 328.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide is sourced from PubChem (CID 176603007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).