1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol)

C19H44O5S4 — CID 23002779

IUPAC1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol)
SMILESCCC(CO)SC(CC)CO.CCC(CO)SC(CC)CO.OC(CS)CS
InChIInChI=1S/2C8H18O2S.C3H8OS2/c2*1-3-7(5-9)11-8(4-2)6-10;4-3(1-5)2-6/h2*7-10H,3-6H2,1-2H3;3-6H,1-2H2
InChIKeyNTKROUBKPKLAES-UHFFFAOYSA-N
MW480.82 g/mol
LogP2.73
Rot. Bonds14

About 1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol)

1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol) (PubChem CID 23002779) has the molecular formula C19H44O5S4 and a molecular weight of 480.82 g/mol. Its IUPAC name is 1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol).

Molecular Properties

Compound Name1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol)
PubChem CID23002779
Molecular FormulaC19H44O5S4
Molecular Weight480.82 g/mol
Exact Mass480.21
IUPAC Name1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol)
SMILESCCC(CO)SC(CC)CO.CCC(CO)SC(CC)CO.OC(CS)CS
InChIInChI=1S/2C8H18O2S.C3H8OS2/c2*1-3-7(5-9)11-8(4-2)6-10;4-3(1-5)2-6/h2*7-10H,3-6H2,1-2H3;3-6H,1-2H2
InChIKeyNTKROUBKPKLAES-UHFFFAOYSA-N
XLogP2.73
TPSA101.15 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 52.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol)?
The IUPAC name of 1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol) (CID 23002779) is 1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol).
What is the SMILES notation for 1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol)?
The canonical SMILES for 1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol) is CCC(CO)SC(CC)CO.CCC(CO)SC(CC)CO.OC(CS)CS.
What is the InChIKey of 1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol)?
The InChIKey is NTKROUBKPKLAES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O2S.C3H8OS2/c2*1-3-7(5-9)11-8(4-2)6-10;4-3(1-5)2-6/h2*7-10H,3-6H2,1-2H3;3-6H,1-2H2.
What are the key properties of 1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol)?
1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol) has a molecular weight of 480.82 g/mol, XLogP of 2.73, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol) is sourced from PubChem (CID 23002779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).