diethyl-[4-(oxolan-2-yl)butyl]sulfanium

C12H25OS+ — CID 23326549

IUPACdiethyl-[4-(oxolan-2-yl)butyl]sulfanium
SMILESCC[S+](CC)CCCCC1CCCO1
InChIInChI=1S/C12H25OS/c1-3-14(4-2)11-6-5-8-12-9-7-10-13-12/h12H,3-11H2,1-2H3/q+1
InChIKeyGBKUTOMMUOOEHB-UHFFFAOYSA-N
MW217.40 g/mol
LogP2.99
Rot. Bonds7

About diethyl-[4-(oxolan-2-yl)butyl]sulfanium

diethyl-[4-(oxolan-2-yl)butyl]sulfanium (PubChem CID 23326549) has the molecular formula C12H25OS+ and a molecular weight of 217.40 g/mol. Its IUPAC name is diethyl-[4-(oxolan-2-yl)butyl]sulfanium.

Molecular Properties

Compound Namediethyl-[4-(oxolan-2-yl)butyl]sulfanium
PubChem CID23326549
Molecular FormulaC12H25OS+
Molecular Weight217.40 g/mol
Exact Mass217.16
IUPAC Namediethyl-[4-(oxolan-2-yl)butyl]sulfanium
SMILESCC[S+](CC)CCCCC1CCCO1
InChIInChI=1S/C12H25OS/c1-3-14(4-2)11-6-5-8-12-9-7-10-13-12/h12H,3-11H2,1-2H3/q+1
InChIKeyGBKUTOMMUOOEHB-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

Thiophene, 3-(decyloxy)tetrahydro-, 1,1-dioxide
CID 86787
1-Oxa-4-thiaspiro(4.6)undecane
CID 9098
1,3-Oxathiolane, 2-pentyl-
CID 11147880
5-Decyl-1,3-oxathiolane-2-thione
CID 20400566
3-Fluoro-2-methylsulfanyl-5-propyloxolane
CID 91578852
5-Decyl-1,3-oxathiolan-2-one
CID 10729013
2-Methyl-2-methylsulfanyl-oxacyclotetradecane
CID 11118757
1-Oxa-4-thiaspiro[4.11]hexadecane
CID 11345528
2-Methylsulfanyl-oxacyclotetradecane
CID 15424833
2,14-Dimethyl-2-methylsulfanyl-oxacyclotetradecane
CID 15424836
1-Ethylsulfanyl-1-methoxydecane
CID 23651751
2-Methyl-2-octyl-1,3-oxathiane
CID 85699790

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-(oxolan-2-yl)butyl]sulfanium?
The IUPAC name of diethyl-[4-(oxolan-2-yl)butyl]sulfanium (CID 23326549) is diethyl-[4-(oxolan-2-yl)butyl]sulfanium.
What is the SMILES notation for diethyl-[4-(oxolan-2-yl)butyl]sulfanium?
The canonical SMILES for diethyl-[4-(oxolan-2-yl)butyl]sulfanium is CC[S+](CC)CCCCC1CCCO1.
What is the InChIKey of diethyl-[4-(oxolan-2-yl)butyl]sulfanium?
The InChIKey is GBKUTOMMUOOEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25OS/c1-3-14(4-2)11-6-5-8-12-9-7-10-13-12/h12H,3-11H2,1-2H3/q+1.
What are the key properties of diethyl-[4-(oxolan-2-yl)butyl]sulfanium?
diethyl-[4-(oxolan-2-yl)butyl]sulfanium has a molecular weight of 217.40 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-(oxolan-2-yl)butyl]sulfanium is sourced from PubChem (CID 23326549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).