1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane

C28H58S2 — CID 170655572

IUPAC1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane
SMILESCC(C)(C)CCCCCCSCCCCCCCCSCCCCCCC(C)(C)C
InChIInChI=1S/C28H58S2/c1-27(2,3)21-15-9-13-19-25-29-23-17-11-7-8-12-18-24-30-26-20-14-10-16-22-28(4,5)6/h7-26H2,1-6H3
InChIKeyRGZZGBVQABRLPT-UHFFFAOYSA-N
MW458.91 g/mol
LogP10.79
Rot. Bonds21

About 1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane

1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane (PubChem CID 170655572) has the molecular formula C28H58S2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane.

Molecular Properties

Compound Name1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane
PubChem CID170655572
Molecular FormulaC28H58S2
Molecular Weight458.91 g/mol
Exact Mass458.40
IUPAC Name1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane
SMILESCC(C)(C)CCCCCCSCCCCCCCCSCCCCCCC(C)(C)C
InChIInChI=1S/C28H58S2/c1-27(2,3)21-15-9-13-19-25-29-23-17-11-7-8-12-18-24-30-26-20-14-10-16-22-28(4,5)6/h7-26H2,1-6H3
InChIKeyRGZZGBVQABRLPT-UHFFFAOYSA-N
XLogP10.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 510.79
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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Frequently Asked Questions

What is the IUPAC name of 1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane?
The IUPAC name of 1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane (CID 170655572) is 1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane.
What is the SMILES notation for 1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane?
The canonical SMILES for 1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane is CC(C)(C)CCCCCCSCCCCCCCCSCCCCCCC(C)(C)C.
What is the InChIKey of 1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane?
The InChIKey is RGZZGBVQABRLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58S2/c1-27(2,3)21-15-9-13-19-25-29-23-17-11-7-8-12-18-24-30-26-20-14-10-16-22-28(4,5)6/h7-26H2,1-6H3.
What are the key properties of 1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane?
1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane has a molecular weight of 458.91 g/mol, XLogP of 10.79, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane is sourced from PubChem (CID 170655572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).