cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium

C15H29OS+ — CID 88744966

IUPACcyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium
SMILESC[S+](CCCC1CCCO1)CC1CCCCC1
InChIInChI=1S/C15H29OS/c1-17(13-14-7-3-2-4-8-14)12-6-10-15-9-5-11-16-15/h14-15H,2-13H2,1H3/q+1
InChIKeyIXSMOFFRWKEVCE-UHFFFAOYSA-N
MW257.46 g/mol
LogP3.77
Rot. Bonds6

About cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium

cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium (PubChem CID 88744966) has the molecular formula C15H29OS+ and a molecular weight of 257.46 g/mol. Its IUPAC name is cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium.

Molecular Properties

Compound Namecyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium
PubChem CID88744966
Molecular FormulaC15H29OS+
Molecular Weight257.46 g/mol
Exact Mass257.19
IUPAC Namecyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium
SMILESC[S+](CCCC1CCCO1)CC1CCCCC1
InChIInChI=1S/C15H29OS/c1-17(13-14-7-3-2-4-8-14)12-6-10-15-9-5-11-16-15/h14-15H,2-13H2,1H3/q+1
InChIKeyIXSMOFFRWKEVCE-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium?
The IUPAC name of cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium (CID 88744966) is cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium.
What is the SMILES notation for cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium?
The canonical SMILES for cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium is C[S+](CCCC1CCCO1)CC1CCCCC1.
What is the InChIKey of cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium?
The InChIKey is IXSMOFFRWKEVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29OS/c1-17(13-14-7-3-2-4-8-14)12-6-10-15-9-5-11-16-15/h14-15H,2-13H2,1H3/q+1.
What are the key properties of cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium?
cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium has a molecular weight of 257.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-methyl-[3-(oxolan-2-yl)propyl]sulfanium is sourced from PubChem (CID 88744966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).