heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane

C21H38S — CID 70880382

IUPACheptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane
SMILESCCCCCCCS(C)(c1ccccc1)C(C)CCCCC
InChIInChI=1S/C21H38S/c1-5-7-9-10-15-19-22(4,20(3)16-12-8-6-2)21-17-13-11-14-18-21/h11,13-14,17-18,20H,5-10,12,15-16,19H2,1-4H3
InChIKeyJTRKWLPTHOQMBA-UHFFFAOYSA-N
MW322.60 g/mol
LogP7.42
Rot. Bonds12

About heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane

heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane (PubChem CID 70880382) has the molecular formula C21H38S and a molecular weight of 322.60 g/mol. Its IUPAC name is heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane.

Molecular Properties

Compound Nameheptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane
PubChem CID70880382
Molecular FormulaC21H38S
Molecular Weight322.60 g/mol
Exact Mass322.27
IUPAC Nameheptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane
SMILESCCCCCCCS(C)(c1ccccc1)C(C)CCCCC
InChIInChI=1S/C21H38S/c1-5-7-9-10-15-19-22(4,20(3)16-12-8-6-2)21-17-13-11-14-18-21/h11,13-14,17-18,20H,5-10,12,15-16,19H2,1-4H3
InChIKeyJTRKWLPTHOQMBA-UHFFFAOYSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.60
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
CID 57376593
CID 57376593
nonadecan-2-yl benzenesulfonate
CID 140728103
6-phenyldodecane-1-sulfonate
CID 100958077
1-phenyldecan-1-amine
CID 43175860
2-octylsulfonylpropylbenzene
CID 154336475
1,1-diphenylnonan-2-amine;hydrate
CID 173441575
1,1-diphenylnonadecan-2-amine;hydrate
CID 173441506
3-methylnonadecyl benzenesulfonate
CID 54191758

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane?
The IUPAC name of heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane (CID 70880382) is heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane.
What is the SMILES notation for heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane?
The canonical SMILES for heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane is CCCCCCCS(C)(c1ccccc1)C(C)CCCCC.
What is the InChIKey of heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane?
The InChIKey is JTRKWLPTHOQMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38S/c1-5-7-9-10-15-19-22(4,20(3)16-12-8-6-2)21-17-13-11-14-18-21/h11,13-14,17-18,20H,5-10,12,15-16,19H2,1-4H3.
What are the key properties of heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane?
heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane has a molecular weight of 322.60 g/mol, XLogP of 7.42, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane is sourced from PubChem (CID 70880382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).