1-pent-3-ynylsulfanylpropan-2-one

C8H12OS — CID 130692056

IUPAC1-pent-3-ynylsulfanylpropan-2-one
SMILESCC#CCCSCC(C)=O
InChIInChI=1S/C8H12OS/c1-3-4-5-6-10-7-8(2)9/h5-7H2,1-2H3
InChIKeyFMCAUHVWIDWVDG-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.72
Rot. Bonds4

About 1-pent-3-ynylsulfanylpropan-2-one

1-pent-3-ynylsulfanylpropan-2-one (PubChem CID 130692056) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-pent-3-ynylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-pent-3-ynylsulfanylpropan-2-one
PubChem CID130692056
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name1-pent-3-ynylsulfanylpropan-2-one
SMILESCC#CCCSCC(C)=O
InChIInChI=1S/C8H12OS/c1-3-4-5-6-10-7-8(2)9/h5-7H2,1-2H3
InChIKeyFMCAUHVWIDWVDG-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid
CID 107774782
1-(2-fluoroethylsulfanyl)propan-2-one
CID 84648281
3-(2-oxopropylsulfanyl)propanoic acid
CID 12024482
1-(2-hydrazinylethylsulfanyl)propan-2-one
CID 162764545
1-pent-3-ynoxypropan-2-one
CID 164846312
3-(pent-3-ynylsulfanylmethyl)azetidine
CID 104808094
2-methyl-3-pent-3-ynylsulfanylpropan-1-amine
CID 104808090
acetic acid;oct-2-yne
CID 175336936
N-pent-3-ynylbut-2-ynamide
CID 107992893
1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one
CID 88529215
6-ethylsulfanylhex-2-yne
CID 91281812
methanesulfonic acid;pent-3-yn-1-ol
CID 71334054

Frequently Asked Questions

What is the IUPAC name of 1-pent-3-ynylsulfanylpropan-2-one?
The IUPAC name of 1-pent-3-ynylsulfanylpropan-2-one (CID 130692056) is 1-pent-3-ynylsulfanylpropan-2-one.
What is the SMILES notation for 1-pent-3-ynylsulfanylpropan-2-one?
The canonical SMILES for 1-pent-3-ynylsulfanylpropan-2-one is CC#CCCSCC(C)=O.
What is the InChIKey of 1-pent-3-ynylsulfanylpropan-2-one?
The InChIKey is FMCAUHVWIDWVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-3-4-5-6-10-7-8(2)9/h5-7H2,1-2H3.
What are the key properties of 1-pent-3-ynylsulfanylpropan-2-one?
1-pent-3-ynylsulfanylpropan-2-one has a molecular weight of 156.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-3-ynylsulfanylpropan-2-one is sourced from PubChem (CID 130692056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).