(2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene

C22H30S — CID 170451967

IUPAC(2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene
SMILESCSCCCCC(C)(c1ccccc1)C(C)(C)c1ccccc1
InChIInChI=1S/C22H30S/c1-21(2,19-13-7-5-8-14-19)22(3,17-11-12-18-23-4)20-15-9-6-10-16-20/h5-10,13-16H,11-12,17-18H2,1-4H3
InChIKeyQNPHJTUEOJIXKX-UHFFFAOYSA-N
MW326.55 g/mol
LogP6.46
Rot. Bonds8

About (2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene

(2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene (PubChem CID 170451967) has the molecular formula C22H30S and a molecular weight of 326.55 g/mol. Its IUPAC name is (2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene.

Molecular Properties

Compound Name(2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene
PubChem CID170451967
Molecular FormulaC22H30S
Molecular Weight326.55 g/mol
Exact Mass326.21
IUPAC Name(2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene
SMILESCSCCCCC(C)(c1ccccc1)C(C)(C)c1ccccc1
InChIInChI=1S/C22H30S/c1-21(2,19-13-7-5-8-14-19)22(3,17-11-12-18-23-4)20-15-9-6-10-16-20/h5-10,13-16H,11-12,17-18H2,1-4H3
InChIKeyQNPHJTUEOJIXKX-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 56.46
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

(6-methoxy-2,3-dimethyl-2-phenylhexan-3-yl)benzene
CID 170451960
[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
CID 143079939
[(3S)-2,2,3-trimethylheptan-3-yl]benzene
CID 158389582
[(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene
CID 159915288
[(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene
CID 161094613
3,4-dimethyl-3,4-diphenylhexane-1,6-diol
CID 102025625
4-(3-ethyl-4-methyl-3-phenyldecan-4-yl)aniline
CID 134331731
2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde
CID 173138741
hydrogen peroxide;2,3,3-trimethylbutan-2-ylbenzene
CID 23026515
[(3R)-3,6,6-trimethyl-2,2-diphenylheptan-3-yl]benzene
CID 158981757
(5-bromo-2,3,3-trimethylpentan-2-yl)benzene
CID 143216598
(5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane
CID 143216597

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene?
The IUPAC name of (2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene (CID 170451967) is (2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene.
What is the SMILES notation for (2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene?
The canonical SMILES for (2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene is CSCCCCC(C)(c1ccccc1)C(C)(C)c1ccccc1.
What is the InChIKey of (2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene?
The InChIKey is QNPHJTUEOJIXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S/c1-21(2,19-13-7-5-8-14-19)22(3,17-11-12-18-23-4)20-15-9-6-10-16-20/h5-10,13-16H,11-12,17-18H2,1-4H3.
What are the key properties of (2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene?
(2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene has a molecular weight of 326.55 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene is sourced from PubChem (CID 170451967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).