2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane

C8H12S — CID 13146715

IUPAC2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane
SMILESC#C/C=C\SC(C)(C)C
InChIInChI=1S/C8H12S/c1-5-6-7-9-8(2,3)4/h1,6-7H,2-4H3/b7-6-
InChIKeyVOUSDJAXPDLLIP-SREVYHEPSA-N
MW140.25 g/mol
LogP2.66
Rot. Bonds1

About 2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane

2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane (PubChem CID 13146715) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane.

Molecular Properties

Compound Name2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane
PubChem CID13146715
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane
SMILESC#C/C=C\SC(C)(C)C
InChIInChI=1S/C8H12S/c1-5-6-7-9-8(2,3)4/h1,6-7H,2-4H3/b7-6-
InChIKeyVOUSDJAXPDLLIP-SREVYHEPSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane?
The IUPAC name of 2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane (CID 13146715) is 2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane.
What is the SMILES notation for 2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane?
The canonical SMILES for 2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane is C#C/C=C\SC(C)(C)C.
What is the InChIKey of 2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane?
The InChIKey is VOUSDJAXPDLLIP-SREVYHEPSA-N. The full InChI is InChI=1S/C8H12S/c1-5-6-7-9-8(2,3)4/h1,6-7H,2-4H3/b7-6-.
What are the key properties of 2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane?
2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane has a molecular weight of 140.25 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-1-en-3-ynyl]sulfanyl-2-methylpropane is sourced from PubChem (CID 13146715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).