3-methyl-1-prop-2-ynylsulfanylbutane

C8H14S — CID 525508

IUPAC3-methyl-1-prop-2-ynylsulfanylbutane
SMILESC#CCSCCC(C)C
InChIInChI=1S/C8H14S/c1-4-6-9-7-5-8(2)3/h1,8H,5-7H2,2-3H3
InChIKeyCOFITCLBCKPYPX-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.40
Rot. Bonds4

About 3-methyl-1-prop-2-ynylsulfanylbutane

3-methyl-1-prop-2-ynylsulfanylbutane (PubChem CID 525508) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 3-methyl-1-prop-2-ynylsulfanylbutane.

Molecular Properties

Compound Name3-methyl-1-prop-2-ynylsulfanylbutane
PubChem CID525508
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name3-methyl-1-prop-2-ynylsulfanylbutane
SMILESC#CCSCCC(C)C
InChIInChI=1S/C8H14S/c1-4-6-9-7-5-8(2)3/h1,8H,5-7H2,2-3H3
InChIKeyCOFITCLBCKPYPX-UHFFFAOYSA-N
XLogP2.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.40
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 3-methyl-1-prop-2-ynylsulfanylbutane?
The IUPAC name of 3-methyl-1-prop-2-ynylsulfanylbutane (CID 525508) is 3-methyl-1-prop-2-ynylsulfanylbutane.
What is the SMILES notation for 3-methyl-1-prop-2-ynylsulfanylbutane?
The canonical SMILES for 3-methyl-1-prop-2-ynylsulfanylbutane is C#CCSCCC(C)C.
What is the InChIKey of 3-methyl-1-prop-2-ynylsulfanylbutane?
The InChIKey is COFITCLBCKPYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-4-6-9-7-5-8(2)3/h1,8H,5-7H2,2-3H3.
What are the key properties of 3-methyl-1-prop-2-ynylsulfanylbutane?
3-methyl-1-prop-2-ynylsulfanylbutane has a molecular weight of 142.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-2-ynylsulfanylbutane is sourced from PubChem (CID 525508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).