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

C20H42O4S6 — CID 56982483

IUPAC1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol
SMILESCC(S)COCCSC(COCC(C)S)CSC(COCC(C)S)COCC(C)S
InChIInChI=1S/C20H42O4S6/c1-15(25)7-21-5-6-29-20(13-24-10-18(4)28)14-30-19(11-22-8-16(2)26)12-23-9-17(3)27/h15-20,25-28H,5-14H2,1-4H3
InChIKeyUNHBDJAIXSNSIL-UHFFFAOYSA-N
MW538.95 g/mol
LogP4.53
Rot. Bonds21

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

1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol (PubChem CID 56982483) has the molecular formula C20H42O4S6 and a molecular weight of 538.95 g/mol. Its IUPAC name is 1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol
PubChem CID56982483
Molecular FormulaC20H42O4S6
Molecular Weight538.95 g/mol
Exact Mass538.14
IUPAC Name1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol
SMILESCC(S)COCCSC(COCC(C)S)CSC(COCC(C)S)COCC(C)S
InChIInChI=1S/C20H42O4S6/c1-15(25)7-21-5-6-29-20(13-24-10-18(4)28)14-30-19(11-22-8-16(2)26)12-23-9-17(3)27/h15-20,25-28H,5-14H2,1-4H3
InChIKeyUNHBDJAIXSNSIL-UHFFFAOYSA-N
XLogP4.53
TPSA36.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol?
The IUPAC name of 1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol (CID 56982483) is 1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol.
What is the SMILES notation for 1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol?
The canonical SMILES for 1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol is CC(S)COCCSC(COCC(C)S)CSC(COCC(C)S)COCC(C)S.
What is the InChIKey of 1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol?
The InChIKey is UNHBDJAIXSNSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O4S6/c1-15(25)7-21-5-6-29-20(13-24-10-18(4)28)14-30-19(11-22-8-16(2)26)12-23-9-17(3)27/h15-20,25-28H,5-14H2,1-4H3.
What are the key properties of 1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol?
1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol has a molecular weight of 538.95 g/mol, XLogP of 4.53, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propan-2-yl]sulfanylethoxy]propane-2-thiol is sourced from PubChem (CID 56982483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).