O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate

C17H30O3S2 — CID 102080624

IUPACO-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate
SMILESCCCCCC1OC2(CCCCO2)CCC1SC(=S)OCC
InChIInChI=1S/C17H30O3S2/c1-3-5-6-9-14-15(22-16(21)18-4-2)10-12-17(20-14)11-7-8-13-19-17/h14-15H,3-13H2,1-2H3
InChIKeyPUJHQBNFQMFWCT-UHFFFAOYSA-N
MW346.56 g/mol
LogP5.07
Rot. Bonds6

About O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate

O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate (PubChem CID 102080624) has the molecular formula C17H30O3S2 and a molecular weight of 346.56 g/mol. Its IUPAC name is O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate
PubChem CID102080624
Molecular FormulaC17H30O3S2
Molecular Weight346.56 g/mol
Exact Mass346.16
IUPAC NameO-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate
SMILESCCCCCC1OC2(CCCCO2)CCC1SC(=S)OCC
InChIInChI=1S/C17H30O3S2/c1-3-5-6-9-14-15(22-16(21)18-4-2)10-12-17(20-14)11-7-8-13-19-17/h14-15H,3-13H2,1-2H3
InChIKeyPUJHQBNFQMFWCT-UHFFFAOYSA-N
XLogP5.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate (CID 102080624) is O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate is CCCCCC1OC2(CCCCO2)CCC1SC(=S)OCC.
What is the InChIKey of O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate?
The InChIKey is PUJHQBNFQMFWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3S2/c1-3-5-6-9-14-15(22-16(21)18-4-2)10-12-17(20-14)11-7-8-13-19-17/h14-15H,3-13H2,1-2H3.
What are the key properties of O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate?
O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate has a molecular weight of 346.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate is sourced from PubChem (CID 102080624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).