hexadecane-7-thiol;1-pentylsulfanyldecane

C31H66S2 — CID 175476465

IUPAChexadecane-7-thiol;1-pentylsulfanyldecane
SMILESCCCCCCCCCC(S)CCCCCC.CCCCCCCCCCSCCCCC
InChIInChI=1S/C16H34S.C15H32S/c1-3-5-7-9-10-11-13-15-16(17)14-12-8-6-4-2;1-3-5-7-8-9-10-11-13-15-16-14-12-6-4-2/h16-17H,3-15H2,1-2H3;3-15H2,1-2H3
InChIKeyGTWIYLVHOTUUOX-UHFFFAOYSA-N
MW503.00 g/mol
LogP12.45
Rot. Bonds26

About hexadecane-7-thiol;1-pentylsulfanyldecane

hexadecane-7-thiol;1-pentylsulfanyldecane (PubChem CID 175476465) has the molecular formula C31H66S2 and a molecular weight of 503.00 g/mol. Its IUPAC name is hexadecane-7-thiol;1-pentylsulfanyldecane.

Molecular Properties

Compound Namehexadecane-7-thiol;1-pentylsulfanyldecane
PubChem CID175476465
Molecular FormulaC31H66S2
Molecular Weight503.00 g/mol
Exact Mass502.46
IUPAC Namehexadecane-7-thiol;1-pentylsulfanyldecane
SMILESCCCCCCCCCC(S)CCCCCC.CCCCCCCCCCSCCCCC
InChIInChI=1S/C16H34S.C15H32S/c1-3-5-7-9-10-11-13-15-16(17)14-12-8-6-4-2;1-3-5-7-8-9-10-11-13-15-16-14-12-6-4-2/h16-17H,3-15H2,1-2H3;3-15H2,1-2H3
InChIKeyGTWIYLVHOTUUOX-UHFFFAOYSA-N
XLogP12.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecane-6-thiol
CID 18757094
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-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550

Frequently Asked Questions

What is the IUPAC name of hexadecane-7-thiol;1-pentylsulfanyldecane?
The IUPAC name of hexadecane-7-thiol;1-pentylsulfanyldecane (CID 175476465) is hexadecane-7-thiol;1-pentylsulfanyldecane.
What is the SMILES notation for hexadecane-7-thiol;1-pentylsulfanyldecane?
The canonical SMILES for hexadecane-7-thiol;1-pentylsulfanyldecane is CCCCCCCCCC(S)CCCCCC.CCCCCCCCCCSCCCCC.
What is the InChIKey of hexadecane-7-thiol;1-pentylsulfanyldecane?
The InChIKey is GTWIYLVHOTUUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S.C15H32S/c1-3-5-7-9-10-11-13-15-16(17)14-12-8-6-4-2;1-3-5-7-8-9-10-11-13-15-16-14-12-6-4-2/h16-17H,3-15H2,1-2H3;3-15H2,1-2H3.
What are the key properties of hexadecane-7-thiol;1-pentylsulfanyldecane?
hexadecane-7-thiol;1-pentylsulfanyldecane has a molecular weight of 503.00 g/mol, XLogP of 12.45, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-7-thiol;1-pentylsulfanyldecane is sourced from PubChem (CID 175476465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).