dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane

C18H38O2S — CID 174333387

IUPACdimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane
SMILESCC(CCCCS(C)(C)CCCOCC1CO1)C(C)(C)C
InChIInChI=1S/C18H38O2S/c1-16(18(2,3)4)10-7-8-12-21(5,6)13-9-11-19-14-17-15-20-17/h16-17H,7-15H2,1-6H3
InChIKeySOTVOILETHQWTE-UHFFFAOYSA-N
MW318.57 g/mol
LogP4.71
Rot. Bonds11

About dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane

dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane (PubChem CID 174333387) has the molecular formula C18H38O2S and a molecular weight of 318.57 g/mol. Its IUPAC name is dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane.

Molecular Properties

Compound Namedimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane
PubChem CID174333387
Molecular FormulaC18H38O2S
Molecular Weight318.57 g/mol
Exact Mass318.26
IUPAC Namedimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane
SMILESCC(CCCCS(C)(C)CCCOCC1CO1)C(C)(C)C
InChIInChI=1S/C18H38O2S/c1-16(18(2,3)4)10-7-8-12-21(5,6)13-9-11-19-14-17-15-20-17/h16-17H,7-15H2,1-6H3
InChIKeySOTVOILETHQWTE-UHFFFAOYSA-N
XLogP4.71
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

trimethoxy-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfane
CID 144672879
2-(9-methylundecoxymethyl)oxirane
CID 167130784
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668
(2R)-2-(3-methoxypropoxymethyl)oxirane
CID 130493223
2-(4-methoxybutoxymethyl)oxirane
CID 58151519
2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxymethyl]oxirane
CID 91036446
2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane
CID 150630689
CID 166063430
CID 166063430
2-(pentoxymethyl)oxirane
CID 160890113
2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
CID 152572245

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane?
The IUPAC name of dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane (CID 174333387) is dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane.
What is the SMILES notation for dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane?
The canonical SMILES for dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane is CC(CCCCS(C)(C)CCCOCC1CO1)C(C)(C)C.
What is the InChIKey of dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane?
The InChIKey is SOTVOILETHQWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2S/c1-16(18(2,3)4)10-7-8-12-21(5,6)13-9-11-19-14-17-15-20-17/h16-17H,7-15H2,1-6H3.
What are the key properties of dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane?
dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane has a molecular weight of 318.57 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-(5,6,6-trimethylheptyl)-λ4-sulfane is sourced from PubChem (CID 174333387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).