1-but-1-ynylsulfanyl-3-methylbutane

C9H16S — CID 134922629

IUPAC1-but-1-ynylsulfanyl-3-methylbutane
SMILESCCC#CSCCC(C)C
InChIInChI=1S/C9H16S/c1-4-5-7-10-8-6-9(2)3/h9H,4,6,8H2,1-3H3
InChIKeyJHSKRLBISPQFNJ-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.14
Rot. Bonds3

About 1-but-1-ynylsulfanyl-3-methylbutane

1-but-1-ynylsulfanyl-3-methylbutane (PubChem CID 134922629) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 1-but-1-ynylsulfanyl-3-methylbutane.

Molecular Properties

Compound Name1-but-1-ynylsulfanyl-3-methylbutane
PubChem CID134922629
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name1-but-1-ynylsulfanyl-3-methylbutane
SMILESCCC#CSCCC(C)C
InChIInChI=1S/C9H16S/c1-4-5-7-10-8-6-9(2)3/h9H,4,6,8H2,1-3H3
InChIKeyJHSKRLBISPQFNJ-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of 1-but-1-ynylsulfanyl-3-methylbutane?
The IUPAC name of 1-but-1-ynylsulfanyl-3-methylbutane (CID 134922629) is 1-but-1-ynylsulfanyl-3-methylbutane.
What is the SMILES notation for 1-but-1-ynylsulfanyl-3-methylbutane?
The canonical SMILES for 1-but-1-ynylsulfanyl-3-methylbutane is CCC#CSCCC(C)C.
What is the InChIKey of 1-but-1-ynylsulfanyl-3-methylbutane?
The InChIKey is JHSKRLBISPQFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-4-5-7-10-8-6-9(2)3/h9H,4,6,8H2,1-3H3.
What are the key properties of 1-but-1-ynylsulfanyl-3-methylbutane?
1-but-1-ynylsulfanyl-3-methylbutane has a molecular weight of 156.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-ynylsulfanyl-3-methylbutane is sourced from PubChem (CID 134922629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).