1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol

C24H50O5S7 — CID 57093462

IUPAC1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol
SMILESCC(S)COCCSC(COCC(C)S)C(COCC(C)S)SC(COCC(C)S)COCC(C)S
InChIInChI=1S/C24H50O5S7/c1-17(30)8-25-6-7-35-23(15-28-11-20(4)33)24(16-29-12-21(5)34)36-22(13-26-9-18(2)31)14-27-10-19(3)32/h17-24,30-34H,6-16H2,1-5H3
InChIKeyBNTHMHHCLMIQGC-UHFFFAOYSA-N
MW643.13 g/mol
LogP5.23
Rot. Bonds25

About 1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol

1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol (PubChem CID 57093462) has the molecular formula C24H50O5S7 and a molecular weight of 643.13 g/mol. Its IUPAC name is 1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol
PubChem CID57093462
Molecular FormulaC24H50O5S7
Molecular Weight643.13 g/mol
Exact Mass642.17
IUPAC Name1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol
SMILESCC(S)COCCSC(COCC(C)S)C(COCC(C)S)SC(COCC(C)S)COCC(C)S
InChIInChI=1S/C24H50O5S7/c1-17(30)8-25-6-7-35-23(15-28-11-20(4)33)24(16-29-12-21(5)34)36-22(13-26-9-18(2)31)14-27-10-19(3)32/h17-24,30-34H,6-16H2,1-5H3
InChIKeyBNTHMHHCLMIQGC-UHFFFAOYSA-N
XLogP5.23
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.13
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol?
The IUPAC name of 1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol (CID 57093462) is 1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol.
What is the SMILES notation for 1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol?
The canonical SMILES for 1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol is CC(S)COCCSC(COCC(C)S)C(COCC(C)S)SC(COCC(C)S)COCC(C)S.
What is the InChIKey of 1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol?
The InChIKey is BNTHMHHCLMIQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O5S7/c1-17(30)8-25-6-7-35-23(15-28-11-20(4)33)24(16-29-12-21(5)34)36-22(13-26-9-18(2)31)14-27-10-19(3)32/h17-24,30-34H,6-16H2,1-5H3.
What are the key properties of 1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol?
1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol has a molecular weight of 643.13 g/mol, XLogP of 5.23, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-1,4-bis(2-sulfanylpropoxy)butan-2-yl]sulfanylethoxy]propane-2-thiol is sourced from PubChem (CID 57093462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).