2-(11-dodecan-3-ylsulfanylundecyl)oxane

C28H56OS — CID 23326557

IUPAC2-(11-dodecan-3-ylsulfanylundecyl)oxane
SMILESCCCCCCCCCC(CC)SCCCCCCCCCCCC1CCCCO1
InChIInChI=1S/C28H56OS/c1-3-5-6-7-11-15-18-24-28(4-2)30-26-21-16-13-10-8-9-12-14-17-22-27-23-19-20-25-29-27/h27-28H,3-26H2,1-2H3
InChIKeyPJWVMVMRPSGMDV-UHFFFAOYSA-N
MW440.82 g/mol
LogP10.11
Rot. Bonds22

About 2-(11-dodecan-3-ylsulfanylundecyl)oxane

2-(11-dodecan-3-ylsulfanylundecyl)oxane (PubChem CID 23326557) has the molecular formula C28H56OS and a molecular weight of 440.82 g/mol. Its IUPAC name is 2-(11-dodecan-3-ylsulfanylundecyl)oxane.

Molecular Properties

Compound Name2-(11-dodecan-3-ylsulfanylundecyl)oxane
PubChem CID23326557
Molecular FormulaC28H56OS
Molecular Weight440.82 g/mol
Exact Mass440.41
IUPAC Name2-(11-dodecan-3-ylsulfanylundecyl)oxane
SMILESCCCCCCCCCC(CC)SCCCCCCCCCCCC1CCCCO1
InChIInChI=1S/C28H56OS/c1-3-5-6-7-11-15-18-24-28(4-2)30-26-21-16-13-10-8-9-12-14-17-22-27-23-19-20-25-29-27/h27-28H,3-26H2,1-2H3
InChIKeyPJWVMVMRPSGMDV-UHFFFAOYSA-N
XLogP10.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.82
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Oxa-7-thiaspiro[5.5]undecane
CID 12709269
2-Dodecylsulfanyloxane
CID 21951156
2,2-Dimethyl-4-propyl-1,3-oxathiane
CID 560097
1-Ethoxy-1-methylsulfanyltridecane
CID 13433558
2,14-Dimethyl-2-methylsulfanyl-oxacyclotetradecane
CID 15424836
2-Methyl-2-octyl-1,3-oxathiane
CID 85699790
2-Methyl-2-methylsulfanyl-oxacyclooctadecane
CID 134871833
3-Methoxy-8-(methylthio)decane
CID 552620
(6S)-7-oxa-1-thiaspiro[5.5]undecane
CID 637994
Iodo-dimethyl-[5-(oxan-2-yl)pentyl]-lambda4-sulfane
CID 13608280
1-[2-(2-Dodecoxyethylsulfanyl)ethoxy]dodecane
CID 14172768
1-(2-Propoxydecan-3-ylsulfanyl)dodecane
CID 17832866

Frequently Asked Questions

What is the IUPAC name of 2-(11-dodecan-3-ylsulfanylundecyl)oxane?
The IUPAC name of 2-(11-dodecan-3-ylsulfanylundecyl)oxane (CID 23326557) is 2-(11-dodecan-3-ylsulfanylundecyl)oxane.
What is the SMILES notation for 2-(11-dodecan-3-ylsulfanylundecyl)oxane?
The canonical SMILES for 2-(11-dodecan-3-ylsulfanylundecyl)oxane is CCCCCCCCCC(CC)SCCCCCCCCCCCC1CCCCO1.
What is the InChIKey of 2-(11-dodecan-3-ylsulfanylundecyl)oxane?
The InChIKey is PJWVMVMRPSGMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56OS/c1-3-5-6-7-11-15-18-24-28(4-2)30-26-21-16-13-10-8-9-12-14-17-22-27-23-19-20-25-29-27/h27-28H,3-26H2,1-2H3.
What are the key properties of 2-(11-dodecan-3-ylsulfanylundecyl)oxane?
2-(11-dodecan-3-ylsulfanylundecyl)oxane has a molecular weight of 440.82 g/mol, XLogP of 10.11, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-dodecan-3-ylsulfanylundecyl)oxane is sourced from PubChem (CID 23326557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).