2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane

C22H38O4S7 — CID 87569808

IUPAC2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane
SMILESCCSCC(SCC(COCC1CS1)SCCOCC1CS1)C(OCC1CS1)OCC1CS1
InChIInChI=1S/C22H38O4S7/c1-2-27-15-21(22(25-8-19-12-31-19)26-9-20-13-32-20)33-14-16(6-24-7-18-11-30-18)28-4-3-23-5-17-10-29-17/h16-22H,2-15H2,1H3
InChIKeyQKFVHNDSGLSERW-UHFFFAOYSA-N
MW591.01 g/mol
LogP4.80
Rot. Bonds23

About 2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane

2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane (PubChem CID 87569808) has the molecular formula C22H38O4S7 and a molecular weight of 591.01 g/mol. Its IUPAC name is 2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane.

Molecular Properties

Compound Name2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane
PubChem CID87569808
Molecular FormulaC22H38O4S7
Molecular Weight591.01 g/mol
Exact Mass590.08
IUPAC Name2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane
SMILESCCSCC(SCC(COCC1CS1)SCCOCC1CS1)C(OCC1CS1)OCC1CS1
InChIInChI=1S/C22H38O4S7/c1-2-27-15-21(22(25-8-19-12-31-19)26-9-20-13-32-20)33-14-16(6-24-7-18-11-30-18)28-4-3-23-5-17-10-29-17/h16-22H,2-15H2,1H3
InChIKeyQKFVHNDSGLSERW-UHFFFAOYSA-N
XLogP4.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.01
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane?
The IUPAC name of 2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane (CID 87569808) is 2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane.
What is the SMILES notation for 2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane?
The canonical SMILES for 2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane is CCSCC(SCC(COCC1CS1)SCCOCC1CS1)C(OCC1CS1)OCC1CS1.
What is the InChIKey of 2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane?
The InChIKey is QKFVHNDSGLSERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S7/c1-2-27-15-21(22(25-8-19-12-31-19)26-9-20-13-32-20)33-14-16(6-24-7-18-11-30-18)28-4-3-23-5-17-10-29-17/h16-22H,2-15H2,1H3.
What are the key properties of 2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane?
2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane has a molecular weight of 591.01 g/mol, XLogP of 4.80, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-ethylsulfanyl-1,1-bis(thiiran-2-ylmethoxy)propan-2-yl]sulfanyl-2-[2-(thiiran-2-ylmethoxy)ethylsulfanyl]propoxy]methyl]thiirane is sourced from PubChem (CID 87569808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).