4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol

C12H19NO3S — CID 111467012

IUPAC4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol
SMILESOCc1ccc(CNCC2(O)CCSCC2)o1
InChIInChI=1S/C12H19NO3S/c14-8-11-2-1-10(16-11)7-13-9-12(15)3-5-17-6-4-12/h1-2,13-15H,3-9H2
InChIKeyCHMXISMQOBPKAP-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.12
Rot. Bonds5

About 4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol

4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol (PubChem CID 111467012) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol
PubChem CID111467012
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol
SMILESOCc1ccc(CNCC2(O)CCSCC2)o1
InChIInChI=1S/C12H19NO3S/c14-8-11-2-1-10(16-11)7-13-9-12(15)3-5-17-6-4-12/h1-2,13-15H,3-9H2
InChIKeyCHMXISMQOBPKAP-UHFFFAOYSA-N
XLogP1.12
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol (CID 111467012) is 4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol is OCc1ccc(CNCC2(O)CCSCC2)o1.
What is the InChIKey of 4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol?
The InChIKey is CHMXISMQOBPKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-8-11-2-1-10(16-11)7-13-9-12(15)3-5-17-6-4-12/h1-2,13-15H,3-9H2.
What are the key properties of 4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol?
4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol has a molecular weight of 257.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol is sourced from PubChem (CID 111467012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).