1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol

C13H25NOS — CID 79956790

IUPAC1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol
SMILESCC1SCCCC1NCC1(O)CCCCC1
InChIInChI=1S/C13H25NOS/c1-11-12(6-5-9-16-11)14-10-13(15)7-3-2-4-8-13/h11-12,14-15H,2-10H2,1H3
InChIKeyIYPQIGNHNWHBFK-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.56
Rot. Bonds3

About 1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol

1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 79956790) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol
PubChem CID79956790
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol
SMILESCC1SCCCC1NCC1(O)CCCCC1
InChIInChI=1S/C13H25NOS/c1-11-12(6-5-9-16-11)14-10-13(15)7-3-2-4-8-13/h11-12,14-15H,2-10H2,1H3
InChIKeyIYPQIGNHNWHBFK-UHFFFAOYSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol (CID 79956790) is 1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol is CC1SCCCC1NCC1(O)CCCCC1.
What is the InChIKey of 1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is IYPQIGNHNWHBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-11-12(6-5-9-16-11)14-10-13(15)7-3-2-4-8-13/h11-12,14-15H,2-10H2,1H3.
What are the key properties of 1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol?
1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 243.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-methylthian-3-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 79956790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).