1-dodecylsulfanyldodecane;2-methylprop-1-ene

C28H58S — CID 88731676

IUPAC1-dodecylsulfanyldodecane;2-methylprop-1-ene
SMILESC=C(C)C.CCCCCCCCCCCCSCCCCCCCCCCCC
InChIInChI=1S/C24H50S.C4H8/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h3-24H2,1-2H3;1H2,2-3H3
InChIKeyYHJHTCFLUFAFRP-UHFFFAOYSA-N
MW426.84 g/mol
LogP11.14
Rot. Bonds22

About 1-dodecylsulfanyldodecane;2-methylprop-1-ene

1-dodecylsulfanyldodecane;2-methylprop-1-ene (PubChem CID 88731676) has the molecular formula C28H58S and a molecular weight of 426.84 g/mol. Its IUPAC name is 1-dodecylsulfanyldodecane;2-methylprop-1-ene.

Molecular Properties

Compound Name1-dodecylsulfanyldodecane;2-methylprop-1-ene
PubChem CID88731676
Molecular FormulaC28H58S
Molecular Weight426.84 g/mol
Exact Mass426.43
IUPAC Name1-dodecylsulfanyldodecane;2-methylprop-1-ene
SMILESC=C(C)C.CCCCCCCCCCCCSCCCCCCCCCCCC
InChIInChI=1S/C24H50S.C4H8/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h3-24H2,1-2H3;1H2,2-3H3
InChIKeyYHJHTCFLUFAFRP-UHFFFAOYSA-N
XLogP11.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.84
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550
1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
CID 157137838

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanyldodecane;2-methylprop-1-ene?
The IUPAC name of 1-dodecylsulfanyldodecane;2-methylprop-1-ene (CID 88731676) is 1-dodecylsulfanyldodecane;2-methylprop-1-ene.
What is the SMILES notation for 1-dodecylsulfanyldodecane;2-methylprop-1-ene?
The canonical SMILES for 1-dodecylsulfanyldodecane;2-methylprop-1-ene is C=C(C)C.CCCCCCCCCCCCSCCCCCCCCCCCC.
What is the InChIKey of 1-dodecylsulfanyldodecane;2-methylprop-1-ene?
The InChIKey is YHJHTCFLUFAFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50S.C4H8/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h3-24H2,1-2H3;1H2,2-3H3.
What are the key properties of 1-dodecylsulfanyldodecane;2-methylprop-1-ene?
1-dodecylsulfanyldodecane;2-methylprop-1-ene has a molecular weight of 426.84 g/mol, XLogP of 11.14, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanyldodecane;2-methylprop-1-ene is sourced from PubChem (CID 88731676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).