3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne

C10H14O5S2 — CID 87507401

IUPAC3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne
SMILESC#CCS(=O)(=O)C(C)OC(C)S(=O)(=O)CC#C
InChIInChI=1S/C10H14O5S2/c1-5-7-16(11,12)9(3)15-10(4)17(13,14)8-6-2/h1-2,9-10H,7-8H2,3-4H3
InChIKeyCDTJBVJRSMBPBU-UHFFFAOYSA-N
MW278.35 g/mol
LogP-0.21
Rot. Bonds6

About 3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne

3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne (PubChem CID 87507401) has the molecular formula C10H14O5S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne.

Molecular Properties

Compound Name3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne
PubChem CID87507401
Molecular FormulaC10H14O5S2
Molecular Weight278.35 g/mol
Exact Mass278.03
IUPAC Name3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne
SMILESC#CCS(=O)(=O)C(C)OC(C)S(=O)(=O)CC#C
InChIInChI=1S/C10H14O5S2/c1-5-7-16(11,12)9(3)15-10(4)17(13,14)8-6-2/h1-2,9-10H,7-8H2,3-4H3
InChIKeyCDTJBVJRSMBPBU-UHFFFAOYSA-N
XLogP-0.21
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne?
The IUPAC name of 3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne (CID 87507401) is 3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne.
What is the SMILES notation for 3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne?
The canonical SMILES for 3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne is C#CCS(=O)(=O)C(C)OC(C)S(=O)(=O)CC#C.
What is the InChIKey of 3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne?
The InChIKey is CDTJBVJRSMBPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S2/c1-5-7-16(11,12)9(3)15-10(4)17(13,14)8-6-2/h1-2,9-10H,7-8H2,3-4H3.
What are the key properties of 3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne?
3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne has a molecular weight of 278.35 g/mol, XLogP of -0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne is sourced from PubChem (CID 87507401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).