3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene

C16H20S — CID 101213468

IUPAC3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene
SMILESCC(C)(C)/C=C/CSCC#Cc1ccccc1
InChIInChI=1S/C16H20S/c1-16(2,3)12-8-14-17-13-7-11-15-9-5-4-6-10-15/h4-6,8-10,12H,13-14H2,1-3H3/b12-8+
InChIKeyHRMMMUNNEIAASD-XYOKQWHBSA-N
MW244.40 g/mol
LogP4.37
Rot. Bonds3

About 3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene

3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene (PubChem CID 101213468) has the molecular formula C16H20S and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene.

Molecular Properties

Compound Name3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene
PubChem CID101213468
Molecular FormulaC16H20S
Molecular Weight244.40 g/mol
Exact Mass244.13
IUPAC Name3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene
SMILESCC(C)(C)/C=C/CSCC#Cc1ccccc1
InChIInChI=1S/C16H20S/c1-16(2,3)12-8-14-17-13-7-11-15-9-5-4-6-10-15/h4-6,8-10,12H,13-14H2,1-3H3/b12-8+
InChIKeyHRMMMUNNEIAASD-XYOKQWHBSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene
CID 11287974
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
[(Z)-6,6-dimethyl-1-phenylhept-4-en-1-yn-4-yl]-trimethylsilane
CID 101354563
3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol
CID 103520071
2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine
CID 102014487
N-(3-phenylprop-2-ynyl)pent-2-en-1-amine
CID 146019761
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
4-methylpent-1-ynylbenzene
CID 12861410

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene?
The IUPAC name of 3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene (CID 101213468) is 3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene.
What is the SMILES notation for 3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene?
The canonical SMILES for 3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene is CC(C)(C)/C=C/CSCC#Cc1ccccc1.
What is the InChIKey of 3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene?
The InChIKey is HRMMMUNNEIAASD-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H20S/c1-16(2,3)12-8-14-17-13-7-11-15-9-5-4-6-10-15/h4-6,8-10,12H,13-14H2,1-3H3/b12-8+.
What are the key properties of 3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene?
3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene has a molecular weight of 244.40 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene is sourced from PubChem (CID 101213468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).