2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol

C12H26O2S3 — CID 54198001

IUPAC2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol
SMILESCC(C)SC(C)(CO)SC(C)(CO)SC(C)C
InChIInChI=1S/C12H26O2S3/c1-9(2)15-11(5,7-13)17-12(6,8-14)16-10(3)4/h9-10,13-14H,7-8H2,1-6H3
InChIKeyPNFPAHLIHXHOHH-UHFFFAOYSA-N
MW298.54 g/mol
LogP3.42
Rot. Bonds8

About 2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol

2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol (PubChem CID 54198001) has the molecular formula C12H26O2S3 and a molecular weight of 298.54 g/mol. Its IUPAC name is 2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol
PubChem CID54198001
Molecular FormulaC12H26O2S3
Molecular Weight298.54 g/mol
Exact Mass298.11
IUPAC Name2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol
SMILESCC(C)SC(C)(CO)SC(C)(CO)SC(C)C
InChIInChI=1S/C12H26O2S3/c1-9(2)15-11(5,7-13)17-12(6,8-14)16-10(3)4/h9-10,13-14H,7-8H2,1-6H3
InChIKeyPNFPAHLIHXHOHH-UHFFFAOYSA-N
XLogP3.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol?
The IUPAC name of 2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol (CID 54198001) is 2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol.
What is the SMILES notation for 2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol?
The canonical SMILES for 2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol is CC(C)SC(C)(CO)SC(C)(CO)SC(C)C.
What is the InChIKey of 2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol?
The InChIKey is PNFPAHLIHXHOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S3/c1-9(2)15-11(5,7-13)17-12(6,8-14)16-10(3)4/h9-10,13-14H,7-8H2,1-6H3.
What are the key properties of 2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol?
2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol has a molecular weight of 298.54 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol is sourced from PubChem (CID 54198001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).