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

C14H26O2S6 — CID 22601947

IUPAC[2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CSCCCCSCC2SCC(CO)S2)S1
InChIInChI=1S/C14H26O2S6/c15-5-11-7-19-13(21-11)9-17-3-1-2-4-18-10-14-20-8-12(6-16)22-14/h11-16H,1-10H2
InChIKeyHESJHIOQIJCBME-UHFFFAOYSA-N
MW418.76 g/mol
LogP3.57
Rot. Bonds11

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

[2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol (PubChem CID 22601947) has the molecular formula C14H26O2S6 and a molecular weight of 418.76 g/mol. Its IUPAC name is [2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
PubChem CID22601947
Molecular FormulaC14H26O2S6
Molecular Weight418.76 g/mol
Exact Mass418.03
IUPAC Name[2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CSCCCCSCC2SCC(CO)S2)S1
InChIInChI=1S/C14H26O2S6/c15-5-11-7-19-13(21-11)9-17-3-1-2-4-18-10-14-20-8-12(6-16)22-14/h11-16H,1-10H2
InChIKeyHESJHIOQIJCBME-UHFFFAOYSA-N
XLogP3.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 53.57
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-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol (CID 22601947) is [2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol is OCC1CSC(CSCCCCSCC2SCC(CO)S2)S1.
What is the InChIKey of [2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The InChIKey is HESJHIOQIJCBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S6/c15-5-11-7-19-13(21-11)9-17-3-1-2-4-18-10-14-20-8-12(6-16)22-14/h11-16H,1-10H2.
What are the key properties of [2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
[2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol has a molecular weight of 418.76 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 22601947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).