3-methyl-1-prop-1-ynylsulfanylbut-2-ene

C8H12S — CID 12522271

IUPAC3-methyl-1-prop-1-ynylsulfanylbut-2-ene
SMILESCC#CSCC=C(C)C
InChIInChI=1S/C8H12S/c1-4-6-9-7-5-8(2)3/h5H,7H2,1-3H3
InChIKeyIGDUZOHZGZRFHM-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.67
Rot. Bonds2

About 3-methyl-1-prop-1-ynylsulfanylbut-2-ene

3-methyl-1-prop-1-ynylsulfanylbut-2-ene (PubChem CID 12522271) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 3-methyl-1-prop-1-ynylsulfanylbut-2-ene.

Molecular Properties

Compound Name3-methyl-1-prop-1-ynylsulfanylbut-2-ene
PubChem CID12522271
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name3-methyl-1-prop-1-ynylsulfanylbut-2-ene
SMILESCC#CSCC=C(C)C
InChIInChI=1S/C8H12S/c1-4-6-9-7-5-8(2)3/h5H,7H2,1-3H3
InChIKeyIGDUZOHZGZRFHM-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-prop-1-ynylsulfanylbut-2-ene?
The IUPAC name of 3-methyl-1-prop-1-ynylsulfanylbut-2-ene (CID 12522271) is 3-methyl-1-prop-1-ynylsulfanylbut-2-ene.
What is the SMILES notation for 3-methyl-1-prop-1-ynylsulfanylbut-2-ene?
The canonical SMILES for 3-methyl-1-prop-1-ynylsulfanylbut-2-ene is CC#CSCC=C(C)C.
What is the InChIKey of 3-methyl-1-prop-1-ynylsulfanylbut-2-ene?
The InChIKey is IGDUZOHZGZRFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-4-6-9-7-5-8(2)3/h5H,7H2,1-3H3.
What are the key properties of 3-methyl-1-prop-1-ynylsulfanylbut-2-ene?
3-methyl-1-prop-1-ynylsulfanylbut-2-ene has a molecular weight of 140.25 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-1-ynylsulfanylbut-2-ene is sourced from PubChem (CID 12522271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).