1-(2,2-dimethylpropylsulfanyl)pentadecane

C20H42S — CID 54178193

IUPAC1-(2,2-dimethylpropylsulfanyl)pentadecane
SMILESCCCCCCCCCCCCCCCSCC(C)(C)C
InChIInChI=1S/C20H42S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(2,3)4/h5-19H2,1-4H3
InChIKeyNAPLDPBNNHUBOO-UHFFFAOYSA-N
MW314.62 g/mol
LogP7.86
Rot. Bonds15

About 1-(2,2-dimethylpropylsulfanyl)pentadecane

1-(2,2-dimethylpropylsulfanyl)pentadecane (PubChem CID 54178193) has the molecular formula C20H42S and a molecular weight of 314.62 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfanyl)pentadecane.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfanyl)pentadecane
PubChem CID54178193
Molecular FormulaC20H42S
Molecular Weight314.62 g/mol
Exact Mass314.30
IUPAC Name1-(2,2-dimethylpropylsulfanyl)pentadecane
SMILESCCCCCCCCCCCCCCCSCC(C)(C)C
InChIInChI=1S/C20H42S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(2,3)4/h5-19H2,1-4H3
InChIKeyNAPLDPBNNHUBOO-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.62
LogP ≤ 57.86
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-heptylsulfanyl-2-methylpropan-2-amine
CID 66228782
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfanyl)pentadecane?
The IUPAC name of 1-(2,2-dimethylpropylsulfanyl)pentadecane (CID 54178193) is 1-(2,2-dimethylpropylsulfanyl)pentadecane.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfanyl)pentadecane?
The canonical SMILES for 1-(2,2-dimethylpropylsulfanyl)pentadecane is CCCCCCCCCCCCCCCSCC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropylsulfanyl)pentadecane?
The InChIKey is NAPLDPBNNHUBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(2,3)4/h5-19H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropylsulfanyl)pentadecane?
1-(2,2-dimethylpropylsulfanyl)pentadecane has a molecular weight of 314.62 g/mol, XLogP of 7.86, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfanyl)pentadecane is sourced from PubChem (CID 54178193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).