(2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane

C18H36OS2 — CID 54300414

IUPAC(2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane
SMILESCCCCCCCC[C@H]1OCCC[C@@H]1CCCCCSS
InChIInChI=1S/C18H36OS2/c1-2-3-4-5-6-9-14-18-17(13-11-15-19-18)12-8-7-10-16-21-20/h17-18,20H,2-16H2,1H3/t17-,18+/m0/s1
InChIKeySDTXQTMQOCPIKX-ZWKOTPCHSA-N
MW332.62 g/mol
LogP6.67
Rot. Bonds13

About (2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane

(2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane (PubChem CID 54300414) has the molecular formula C18H36OS2 and a molecular weight of 332.62 g/mol. Its IUPAC name is (2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane.

Molecular Properties

Compound Name(2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane
PubChem CID54300414
Molecular FormulaC18H36OS2
Molecular Weight332.62 g/mol
Exact Mass332.22
IUPAC Name(2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane
SMILESCCCCCCCC[C@H]1OCCC[C@@H]1CCCCCSS
InChIInChI=1S/C18H36OS2/c1-2-3-4-5-6-9-14-18-17(13-11-15-19-18)12-8-7-10-16-21-20/h17-18,20H,2-16H2,1H3/t17-,18+/m0/s1
InChIKeySDTXQTMQOCPIKX-ZWKOTPCHSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.62
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane?
The IUPAC name of (2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane (CID 54300414) is (2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane.
What is the SMILES notation for (2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane?
The canonical SMILES for (2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane is CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCSS.
What is the InChIKey of (2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane?
The InChIKey is SDTXQTMQOCPIKX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H36OS2/c1-2-3-4-5-6-9-14-18-17(13-11-15-19-18)12-8-7-10-16-21-20/h17-18,20H,2-16H2,1H3/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane?
(2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane has a molecular weight of 332.62 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[5-(disulfanyl)pentyl]-2-octyloxane is sourced from PubChem (CID 54300414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).