(3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol

C9H19NOS — CID 164787812

IUPAC(3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol
SMILESCN(C)C[C@@H]1CSCCC1(C)O
InChIInChI=1S/C9H19NOS/c1-9(11)4-5-12-7-8(9)6-10(2)3/h8,11H,4-7H2,1-3H3/t8-,9?/m1/s1
InChIKeyNAFNHRFEBOKKCX-VEDVMXKPSA-N
MW189.32 g/mol
LogP1.05
Rot. Bonds2

About (3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol

(3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol (PubChem CID 164787812) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is (3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol.

Molecular Properties

Compound Name(3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol
PubChem CID164787812
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name(3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol
SMILESCN(C)C[C@@H]1CSCCC1(C)O
InChIInChI=1S/C9H19NOS/c1-9(11)4-5-12-7-8(9)6-10(2)3/h8,11H,4-7H2,1-3H3/t8-,9?/m1/s1
InChIKeyNAFNHRFEBOKKCX-VEDVMXKPSA-N
XLogP1.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol?
The IUPAC name of (3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol (CID 164787812) is (3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol.
What is the SMILES notation for (3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol?
The canonical SMILES for (3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol is CN(C)C[C@@H]1CSCCC1(C)O.
What is the InChIKey of (3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol?
The InChIKey is NAFNHRFEBOKKCX-VEDVMXKPSA-N. The full InChI is InChI=1S/C9H19NOS/c1-9(11)4-5-12-7-8(9)6-10(2)3/h8,11H,4-7H2,1-3H3/t8-,9?/m1/s1.
What are the key properties of (3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol?
(3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol has a molecular weight of 189.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(dimethylamino)methyl]-4-methylthian-4-ol is sourced from PubChem (CID 164787812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).