[2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol

C12H18O2S4 — CID 141049385

IUPAC[2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CCCCC2SC=C(CO)S2)S1
InChIInChI=1S/C12H18O2S4/c13-5-9-7-15-11(17-9)3-1-2-4-12-16-8-10(6-14)18-12/h7-8,11-14H,1-6H2
InChIKeyNEKVBGGBQLKVKD-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.83
Rot. Bonds7

About [2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol

[2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol (PubChem CID 141049385) has the molecular formula C12H18O2S4 and a molecular weight of 322.54 g/mol. Its IUPAC name is [2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol
PubChem CID141049385
Molecular FormulaC12H18O2S4
Molecular Weight322.54 g/mol
Exact Mass322.02
IUPAC Name[2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CCCCC2SC=C(CO)S2)S1
InChIInChI=1S/C12H18O2S4/c13-5-9-7-15-11(17-9)3-1-2-4-12-16-8-10(6-14)18-12/h7-8,11-14H,1-6H2
InChIKeyNEKVBGGBQLKVKD-UHFFFAOYSA-N
XLogP3.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,2'-Bi(1,3-dithiolylidene)]-4,4'-diyldimethanol
CID 11086659
2-[4-(2-Hydroxyethylsulfanyl)butylsulfanyl]prop-2-en-1-ol
CID 21133536
{2-[4-(Hydroxymethyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiol-4-yl}methanol
CID 53947824
[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol
CID 134590622
[2-[3-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049373
[2-[2-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049375
[2-[4-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049386
[2-[[3-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049474
[2-[2-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methanol
CID 141049479
[2-[2-[2-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol
CID 141049553
[2-[[2-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049566
[2-[8-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049571

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol (CID 141049385) is [2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol is OCC1=CSC(CCCCC2SC=C(CO)S2)S1.
What is the InChIKey of [2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol?
The InChIKey is NEKVBGGBQLKVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S4/c13-5-9-7-15-11(17-9)3-1-2-4-12-16-8-10(6-14)18-12/h7-8,11-14H,1-6H2.
What are the key properties of [2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol?
[2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol has a molecular weight of 322.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141049385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).