[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol

C12H22O2S6 — CID 22601938

IUPAC[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CSCCSCC2SCC(CO)S2)S1
InChIInChI=1S/C12H22O2S6/c13-3-9-5-17-11(19-9)7-15-1-2-16-8-12-18-6-10(4-14)20-12/h9-14H,1-8H2
InChIKeyCAIKPOWVGAYQDA-UHFFFAOYSA-N
MW390.71 g/mol
LogP2.79
Rot. Bonds9

About [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol

[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol (PubChem CID 22601938) has the molecular formula C12H22O2S6 and a molecular weight of 390.71 g/mol. Its IUPAC name is [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
PubChem CID22601938
Molecular FormulaC12H22O2S6
Molecular Weight390.71 g/mol
Exact Mass389.99
IUPAC Name[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CSCCSCC2SCC(CO)S2)S1
InChIInChI=1S/C12H22O2S6/c13-3-9-5-17-11(19-9)7-15-1-2-16-8-12-18-6-10(4-14)20-12/h9-14H,1-8H2
InChIKeyCAIKPOWVGAYQDA-UHFFFAOYSA-N
XLogP2.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 52.79
H-Bond Donors ≤ 52
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 [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol (CID 22601938) is [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol is OCC1CSC(CSCCSCC2SCC(CO)S2)S1.
What is the InChIKey of [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The InChIKey is CAIKPOWVGAYQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S6/c13-3-9-5-17-11(19-9)7-15-1-2-16-8-12-18-6-10(4-14)20-12/h9-14H,1-8H2.
What are the key properties of [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol has a molecular weight of 390.71 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 22601938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).