1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol

C12H25NOS2 — CID 106246032

IUPAC1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNC1CSCC(C)(C)C1
InChIInChI=1S/C12H25NOS2/c1-11(2)5-10(6-16-8-11)13-7-12(3,14)9-15-4/h10,13-14H,5-9H2,1-4H3
InChIKeyBBOJJZFOCUHYPD-UHFFFAOYSA-N
MW263.47 g/mol
LogP2.22
Rot. Bonds5

About 1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol

1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 106246032) has the molecular formula C12H25NOS2 and a molecular weight of 263.47 g/mol. Its IUPAC name is 1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID106246032
Molecular FormulaC12H25NOS2
Molecular Weight263.47 g/mol
Exact Mass263.14
IUPAC Name1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNC1CSCC(C)(C)C1
InChIInChI=1S/C12H25NOS2/c1-11(2)5-10(6-16-8-11)13-7-12(3,14)9-15-4/h10,13-14H,5-9H2,1-4H3
InChIKeyBBOJJZFOCUHYPD-UHFFFAOYSA-N
XLogP2.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 106246032) is 1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNC1CSCC(C)(C)C1.
What is the InChIKey of 1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is BBOJJZFOCUHYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS2/c1-11(2)5-10(6-16-8-11)13-7-12(3,14)9-15-4/h10,13-14H,5-9H2,1-4H3.
What are the key properties of 1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 263.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 106246032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).