3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene

C16H18S — CID 11287974

IUPAC3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene
SMILESCC(C)(C)C#CCSCC#Cc1ccccc1
InChIInChI=1S/C16H18S/c1-16(2,3)12-8-14-17-13-7-11-15-9-5-4-6-10-15/h4-6,9-10H,13-14H2,1-3H3
InChIKeyAQANOYQLHJKGLA-UHFFFAOYSA-N
MW242.39 g/mol
LogP3.82
Rot. Bonds2

About 3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene

3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene (PubChem CID 11287974) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene.

Molecular Properties

Compound Name3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene
PubChem CID11287974
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene
SMILESCC(C)(C)C#CCSCC#Cc1ccccc1
InChIInChI=1S/C16H18S/c1-16(2,3)12-8-14-17-13-7-11-15-9-5-4-6-10-15/h4-6,9-10H,13-14H2,1-3H3
InChIKeyAQANOYQLHJKGLA-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene
CID 101213468
2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 81222643
3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine
CID 58685062
2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 64916277
3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol
CID 103520071
2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine
CID 102014487
12,12-dimethyltridec-1-ynylbenzene
CID 151442672
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
3-methyl-1-phenylpent-1-yn-3-amine
CID 127003696
2,4-diphenylbut-3-yn-2-ylbenzene
CID 13072781
4-methylpent-1-ynylbenzene
CID 12861410
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene?
The IUPAC name of 3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene (CID 11287974) is 3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene.
What is the SMILES notation for 3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene?
The canonical SMILES for 3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene is CC(C)(C)C#CCSCC#Cc1ccccc1.
What is the InChIKey of 3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene?
The InChIKey is AQANOYQLHJKGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c1-16(2,3)12-8-14-17-13-7-11-15-9-5-4-6-10-15/h4-6,9-10H,13-14H2,1-3H3.
What are the key properties of 3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene?
3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene has a molecular weight of 242.39 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene is sourced from PubChem (CID 11287974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).