2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol

C12H26O2S6 — CID 150798859

IUPAC2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol
SMILESOCCS[C@H](CS)CSCCSC[C@H](CS)SCCO
InChIInChI=1S/C12H26O2S6/c13-1-3-19-11(7-15)9-17-5-6-18-10-12(8-16)20-4-2-14/h11-16H,1-10H2/t11-,12+
InChIKeyKFKNPZISLSBJOM-TXEJJXNPSA-N
MW394.74 g/mol
LogP2.50
Rot. Bonds15

About 2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol

2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol (PubChem CID 150798859) has the molecular formula C12H26O2S6 and a molecular weight of 394.74 g/mol. Its IUPAC name is 2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol
PubChem CID150798859
Molecular FormulaC12H26O2S6
Molecular Weight394.74 g/mol
Exact Mass394.03
IUPAC Name2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol
SMILESOCCS[C@H](CS)CSCCSC[C@H](CS)SCCO
InChIInChI=1S/C12H26O2S6/c13-1-3-19-11(7-15)9-17-5-6-18-10-12(8-16)20-4-2-14/h11-16H,1-10H2/t11-,12+
InChIKeyKFKNPZISLSBJOM-TXEJJXNPSA-N
XLogP2.50
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol?
The IUPAC name of 2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol (CID 150798859) is 2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol.
What is the SMILES notation for 2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol?
The canonical SMILES for 2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol is OCCS[C@H](CS)CSCCSC[C@H](CS)SCCO.
What is the InChIKey of 2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol?
The InChIKey is KFKNPZISLSBJOM-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H26O2S6/c13-1-3-19-11(7-15)9-17-5-6-18-10-12(8-16)20-4-2-14/h11-16H,1-10H2/t11-,12+.
What are the key properties of 2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol?
2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol has a molecular weight of 394.74 g/mol, XLogP of 2.50, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol is sourced from PubChem (CID 150798859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).