1-hexylsulfanyl-8-pentylsulfanyloctane

C19H40S2 — CID 167032436

IUPAC1-hexylsulfanyl-8-pentylsulfanyloctane
SMILESCCCCCCSCCCCCCCCSCCCCC
InChIInChI=1S/C19H40S2/c1-3-5-7-13-17-21-19-15-11-9-8-10-14-18-20-16-12-6-4-2/h3-19H2,1-2H3
InChIKeyDNNVOYPHWHZYLL-UHFFFAOYSA-N
MW332.66 g/mol
LogP7.56
Rot. Bonds18

About 1-hexylsulfanyl-8-pentylsulfanyloctane

1-hexylsulfanyl-8-pentylsulfanyloctane (PubChem CID 167032436) has the molecular formula C19H40S2 and a molecular weight of 332.66 g/mol. Its IUPAC name is 1-hexylsulfanyl-8-pentylsulfanyloctane.

Molecular Properties

Compound Name1-hexylsulfanyl-8-pentylsulfanyloctane
PubChem CID167032436
Molecular FormulaC19H40S2
Molecular Weight332.66 g/mol
Exact Mass332.26
IUPAC Name1-hexylsulfanyl-8-pentylsulfanyloctane
SMILESCCCCCCSCCCCCCCCSCCCCC
InChIInChI=1S/C19H40S2/c1-3-5-7-13-17-21-19-15-11-9-8-10-14-18-20-16-12-6-4-2/h3-19H2,1-2H3
InChIKeyDNNVOYPHWHZYLL-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.66
LogP ≤ 57.56
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-octadecylsulfanyloctacosane
CID 87077538
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550
1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
CID 157137838
1-propylsulfanylhexadecane
CID 19914808

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfanyl-8-pentylsulfanyloctane?
The IUPAC name of 1-hexylsulfanyl-8-pentylsulfanyloctane (CID 167032436) is 1-hexylsulfanyl-8-pentylsulfanyloctane.
What is the SMILES notation for 1-hexylsulfanyl-8-pentylsulfanyloctane?
The canonical SMILES for 1-hexylsulfanyl-8-pentylsulfanyloctane is CCCCCCSCCCCCCCCSCCCCC.
What is the InChIKey of 1-hexylsulfanyl-8-pentylsulfanyloctane?
The InChIKey is DNNVOYPHWHZYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40S2/c1-3-5-7-13-17-21-19-15-11-9-8-10-14-18-20-16-12-6-4-2/h3-19H2,1-2H3.
What are the key properties of 1-hexylsulfanyl-8-pentylsulfanyloctane?
1-hexylsulfanyl-8-pentylsulfanyloctane has a molecular weight of 332.66 g/mol, XLogP of 7.56, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanyl-8-pentylsulfanyloctane is sourced from PubChem (CID 167032436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).