1-hexylsulfanyltetradecane

C20H42S — CID 87077491

IUPAC1-hexylsulfanyltetradecane
SMILESCCCCCCCCCCCCCCSCCCCCC
InChIInChI=1S/C20H42S/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-21-19-17-8-6-4-2/h3-20H2,1-2H3
InChIKeyCKMJSTSBZOPKGZ-UHFFFAOYSA-N
MW314.62 g/mol
LogP8.00
Rot. Bonds18

About 1-hexylsulfanyltetradecane

1-hexylsulfanyltetradecane (PubChem CID 87077491) has the molecular formula C20H42S and a molecular weight of 314.62 g/mol. Its IUPAC name is 1-hexylsulfanyltetradecane.

Molecular Properties

Compound Name1-hexylsulfanyltetradecane
PubChem CID87077491
Molecular FormulaC20H42S
Molecular Weight314.62 g/mol
Exact Mass314.30
IUPAC Name1-hexylsulfanyltetradecane
SMILESCCCCCCCCCCCCCCSCCCCCC
InChIInChI=1S/C20H42S/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-21-19-17-8-6-4-2/h3-20H2,1-2H3
InChIKeyCKMJSTSBZOPKGZ-UHFFFAOYSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.62
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
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-tetracosylsulfanyltetracosane
CID 14647813
1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
CID 157137838
1-decylsulfanyldecane;hydrofluoride
CID 174965550
1-propylsulfanylhexadecane
CID 19914808

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfanyltetradecane?
The IUPAC name of 1-hexylsulfanyltetradecane (CID 87077491) is 1-hexylsulfanyltetradecane.
What is the SMILES notation for 1-hexylsulfanyltetradecane?
The canonical SMILES for 1-hexylsulfanyltetradecane is CCCCCCCCCCCCCCSCCCCCC.
What is the InChIKey of 1-hexylsulfanyltetradecane?
The InChIKey is CKMJSTSBZOPKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42S/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-21-19-17-8-6-4-2/h3-20H2,1-2H3.
What are the key properties of 1-hexylsulfanyltetradecane?
1-hexylsulfanyltetradecane has a molecular weight of 314.62 g/mol, XLogP of 8.00, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanyltetradecane is sourced from PubChem (CID 87077491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).