[3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene

C21H28S — CID 54500098

IUPAC[3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene
SMILESCC(C)(C)C(CCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C21H28S/c1-21(2,3)20(15-14-18-10-6-4-7-11-18)17-22-16-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3
InChIKeyUUXNCHMVZGQKMA-UHFFFAOYSA-N
MW312.52 g/mol
LogP6.21
Rot. Bonds7

About [3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene

[3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene (PubChem CID 54500098) has the molecular formula C21H28S and a molecular weight of 312.52 g/mol. Its IUPAC name is [3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene.

Molecular Properties

Compound Name[3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene
PubChem CID54500098
Molecular FormulaC21H28S
Molecular Weight312.52 g/mol
Exact Mass312.19
IUPAC Name[3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene
SMILESCC(C)(C)C(CCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C21H28S/c1-21(2,3)20(15-14-18-10-6-4-7-11-18)17-22-16-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3
InChIKeyUUXNCHMVZGQKMA-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-tert-butyl-4,4-dimethylpentyl)benzene
CID 54223968
[(3R)-3,4,4-trimethylpentyl]benzene
CID 101039673
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
[4-(bromomethyl)-5,5-dimethylhexyl]benzene
CID 83141914
3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine
CID 134882341
trimethyl(2-phenylethyl)phosphanium
CID 10777798
2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650
2,2,3-trimethyl-5-phenylpentanoic acid
CID 66734335
1-benzylsulfanyl-2,3-dimethylbutan-2-ol
CID 114447558
S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol
CID 145285457

Frequently Asked Questions

What is the IUPAC name of [3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene?
The IUPAC name of [3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene (CID 54500098) is [3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene.
What is the SMILES notation for [3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene?
The canonical SMILES for [3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene is CC(C)(C)C(CCc1ccccc1)CSCc1ccccc1.
What is the InChIKey of [3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene?
The InChIKey is UUXNCHMVZGQKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28S/c1-21(2,3)20(15-14-18-10-6-4-7-11-18)17-22-16-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3.
What are the key properties of [3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene?
[3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene has a molecular weight of 312.52 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene is sourced from PubChem (CID 54500098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).