2-deuteriooctan-2-ylsulfanylbenzene

C14H22S — CID 45049198

IUPAC2-deuteriooctan-2-ylsulfanylbenzene
SMILES[2H]C(C)(CCCCCC)Sc1ccccc1
InChIInChI=1S/C14H22S/c1-3-4-5-7-10-13(2)15-14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3/i13D
InChIKeyLMOZXJDYSXPJGF-YSOHJTORSA-N
MW223.40 g/mol
LogP5.14
Rot. Bonds7

About 2-deuteriooctan-2-ylsulfanylbenzene

2-deuteriooctan-2-ylsulfanylbenzene (PubChem CID 45049198) has the molecular formula C14H22S and a molecular weight of 223.40 g/mol. Its IUPAC name is 2-deuteriooctan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name2-deuteriooctan-2-ylsulfanylbenzene
PubChem CID45049198
Molecular FormulaC14H22S
Molecular Weight223.40 g/mol
Exact Mass223.15
IUPAC Name2-deuteriooctan-2-ylsulfanylbenzene
SMILES[2H]C(C)(CCCCCC)Sc1ccccc1
InChIInChI=1S/C14H22S/c1-3-4-5-7-10-13(2)15-14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3/i13D
InChIKeyLMOZXJDYSXPJGF-YSOHJTORSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.40
LogP ≤ 55.14
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

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CID 22237783
1-chlorodecan-2-ylsulfanylbenzene
CID 24972409
2-phenylsulfanyltetradecanoic acid
CID 15555175
2-phenylsulfanylheptanoic acid
CID 57359587
1-phenylsulfanylundecan-2-ol
CID 65142065
decyl-dimethyl-phenylphosphanium
CID 67813887
nickel;octylsulfanylbenzene
CID 157277722
1-methyl-4-octan-2-ylsulfanylbenzene
CID 14067707
dodecyl-dimethyl-phenylphosphanium chloride
CID 22117723
1-phenyldecan-1-amine
CID 43175860
(2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene
CID 11002050
3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane
CID 135021690

Frequently Asked Questions

What is the IUPAC name of 2-deuteriooctan-2-ylsulfanylbenzene?
The IUPAC name of 2-deuteriooctan-2-ylsulfanylbenzene (CID 45049198) is 2-deuteriooctan-2-ylsulfanylbenzene.
What is the SMILES notation for 2-deuteriooctan-2-ylsulfanylbenzene?
The canonical SMILES for 2-deuteriooctan-2-ylsulfanylbenzene is [2H]C(C)(CCCCCC)Sc1ccccc1.
What is the InChIKey of 2-deuteriooctan-2-ylsulfanylbenzene?
The InChIKey is LMOZXJDYSXPJGF-YSOHJTORSA-N. The full InChI is InChI=1S/C14H22S/c1-3-4-5-7-10-13(2)15-14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3/i13D.
What are the key properties of 2-deuteriooctan-2-ylsulfanylbenzene?
2-deuteriooctan-2-ylsulfanylbenzene has a molecular weight of 223.40 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriooctan-2-ylsulfanylbenzene is sourced from PubChem (CID 45049198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).