1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol

C16H28O4S4 — CID 138654956

IUPAC1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol
SMILESOCCSCC(O)CSC1C=CC(SC[C@@H](O)CSCCO)=CC1
InChIInChI=1S/C16H28O4S4/c17-5-7-21-9-13(19)11-23-15-1-2-16(4-3-15)24-12-14(20)10-22-8-6-18/h1-3,13-14,16-20H,4-12H2/t13-,14?,16?/m0/s1
InChIKeyWEUQYXTYSVCXFH-HLIUYOAVSA-N
MW412.66 g/mol
LogP1.84
Rot. Bonds14

About 1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol

1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol (PubChem CID 138654956) has the molecular formula C16H28O4S4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol
PubChem CID138654956
Molecular FormulaC16H28O4S4
Molecular Weight412.66 g/mol
Exact Mass412.09
IUPAC Name1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol
SMILESOCCSCC(O)CSC1C=CC(SC[C@@H](O)CSCCO)=CC1
InChIInChI=1S/C16H28O4S4/c17-5-7-21-9-13(19)11-23-15-1-2-16(4-3-15)24-12-14(20)10-22-8-6-18/h1-3,13-14,16-20H,4-12H2/t13-,14?,16?/m0/s1
InChIKeyWEUQYXTYSVCXFH-HLIUYOAVSA-N
XLogP1.84
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol?
The IUPAC name of 1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol (CID 138654956) is 1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol?
The canonical SMILES for 1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol is OCCSCC(O)CSC1C=CC(SC[C@@H](O)CSCCO)=CC1.
What is the InChIKey of 1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol?
The InChIKey is WEUQYXTYSVCXFH-HLIUYOAVSA-N. The full InChI is InChI=1S/C16H28O4S4/c17-5-7-21-9-13(19)11-23-15-1-2-16(4-3-15)24-12-14(20)10-22-8-6-18/h1-3,13-14,16-20H,4-12H2/t13-,14?,16?/m0/s1.
What are the key properties of 1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol?
1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol has a molecular weight of 412.66 g/mol, XLogP of 1.84, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol is sourced from PubChem (CID 138654956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).