[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene

C28H42S — CID 143079939

IUPAC[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
SMILESCC(C)(CCCCCSCCCCCC(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H42S/c1-27(2,25-17-9-5-10-18-25)21-13-7-15-23-29-24-16-8-14-22-28(3,4)26-19-11-6-12-20-26/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3
InChIKeyMSLPBCDVJRUMTI-UHFFFAOYSA-N
MW410.71 g/mol
LogP8.80
Rot. Bonds14

About [2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene

[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene (PubChem CID 143079939) has the molecular formula C28H42S and a molecular weight of 410.71 g/mol. Its IUPAC name is [2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene.

Molecular Properties

Compound Name[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
PubChem CID143079939
Molecular FormulaC28H42S
Molecular Weight410.71 g/mol
Exact Mass410.30
IUPAC Name[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
SMILESCC(C)(CCCCCSCCCCCC(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H42S/c1-27(2,25-17-9-5-10-18-25)21-13-7-15-23-29-24-16-8-14-22-28(3,4)26-19-11-6-12-20-26/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3
InChIKeyMSLPBCDVJRUMTI-UHFFFAOYSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.71
LogP ≤ 58.80
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

3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid
CID 143048145
2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde
CID 173138741
(2-methyl-6-phenylhexan-2-yl)benzene
CID 57113008
(5-heptoxy-2-methylpentan-2-yl)benzene
CID 143912410
[2-methyl-4-(3-methyl-3-phenylbutoxy)butan-2-yl]benzene
CID 70593938
1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane
CID 170655572
N-(3-ethylsulfanylpropyl)-2-methyl-2-phenylpropan-1-amine
CID 113373332
(2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene
CID 170451967
N,3-dimethyl-3-phenylbutan-1-amine
CID 62966813
2-(4,4-dimethylpentylsulfanyl)ethylbenzene
CID 66794425
6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene
CID 143048137
(4-isocyano-2-methylbutan-2-yl)benzene
CID 20647251

Frequently Asked Questions

What is the IUPAC name of [2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene?
The IUPAC name of [2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene (CID 143079939) is [2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene.
What is the SMILES notation for [2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene?
The canonical SMILES for [2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene is CC(C)(CCCCCSCCCCCC(C)(C)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene?
The InChIKey is MSLPBCDVJRUMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42S/c1-27(2,25-17-9-5-10-18-25)21-13-7-15-23-29-24-16-8-14-22-28(3,4)26-19-11-6-12-20-26/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3.
What are the key properties of [2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene?
[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene has a molecular weight of 410.71 g/mol, XLogP of 8.80, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene is sourced from PubChem (CID 143079939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).