3-(methylaminomethyl)thian-3-ol

C7H15NOS — CID 84731511

IUPAC3-(methylaminomethyl)thian-3-ol
SMILESCNCC1(O)CCCSC1
InChIInChI=1S/C7H15NOS/c1-8-5-7(9)3-2-4-10-6-7/h8-9H,2-6H2,1H3
InChIKeyJULUILKHYXBLSW-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.46
Rot. Bonds2

About 3-(methylaminomethyl)thian-3-ol

3-(methylaminomethyl)thian-3-ol (PubChem CID 84731511) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is 3-(methylaminomethyl)thian-3-ol.

Molecular Properties

Compound Name3-(methylaminomethyl)thian-3-ol
PubChem CID84731511
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC Name3-(methylaminomethyl)thian-3-ol
SMILESCNCC1(O)CCCSC1
InChIInChI=1S/C7H15NOS/c1-8-5-7(9)3-2-4-10-6-7/h8-9H,2-6H2,1H3
InChIKeyJULUILKHYXBLSW-UHFFFAOYSA-N
XLogP0.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)thian-3-ol?
The IUPAC name of 3-(methylaminomethyl)thian-3-ol (CID 84731511) is 3-(methylaminomethyl)thian-3-ol.
What is the SMILES notation for 3-(methylaminomethyl)thian-3-ol?
The canonical SMILES for 3-(methylaminomethyl)thian-3-ol is CNCC1(O)CCCSC1.
What is the InChIKey of 3-(methylaminomethyl)thian-3-ol?
The InChIKey is JULUILKHYXBLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-8-5-7(9)3-2-4-10-6-7/h8-9H,2-6H2,1H3.
What are the key properties of 3-(methylaminomethyl)thian-3-ol?
3-(methylaminomethyl)thian-3-ol has a molecular weight of 161.27 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)thian-3-ol is sourced from PubChem (CID 84731511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).