1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane

C16H28S — CID 71372328

IUPAC1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane
SMILESC#CC=CSCCCCCCCCC(C)(C)C
InChIInChI=1S/C16H28S/c1-5-6-14-17-15-12-10-8-7-9-11-13-16(2,3)4/h1,6,14H,7-13,15H2,2-4H3
InChIKeyBJXIFCIMIJTFPI-UHFFFAOYSA-N
MW252.47 g/mol
LogP5.64
Rot. Bonds9

About 1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane

1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane (PubChem CID 71372328) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane.

Molecular Properties

Compound Name1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane
PubChem CID71372328
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane
SMILESC#CC=CSCCCCCCCCC(C)(C)C
InChIInChI=1S/C16H28S/c1-5-6-14-17-15-12-10-8-7-9-11-13-16(2,3)4/h1,6,14H,7-13,15H2,2-4H3
InChIKeyBJXIFCIMIJTFPI-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.64
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

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CID 87103604
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Frequently Asked Questions

What is the IUPAC name of 1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane?
The IUPAC name of 1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane (CID 71372328) is 1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane.
What is the SMILES notation for 1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane?
The canonical SMILES for 1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane is C#CC=CSCCCCCCCCC(C)(C)C.
What is the InChIKey of 1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane?
The InChIKey is BJXIFCIMIJTFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-5-6-14-17-15-12-10-8-7-9-11-13-16(2,3)4/h1,6,14H,7-13,15H2,2-4H3.
What are the key properties of 1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane?
1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane has a molecular weight of 252.47 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-3-ynylsulfanyl-9,9-dimethyldecane is sourced from PubChem (CID 71372328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).