1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol

C13H25NOS — CID 79949058

IUPAC1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol
SMILESCC1(C)CCSCC1NCC1(O)CCCC1
InChIInChI=1S/C13H25NOS/c1-12(2)7-8-16-9-11(12)14-10-13(15)5-3-4-6-13/h11,14-15H,3-10H2,1-2H3
InChIKeyMZNHRJOVILCOST-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.41
Rot. Bonds3

About 1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol

1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol (PubChem CID 79949058) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol
PubChem CID79949058
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol
SMILESCC1(C)CCSCC1NCC1(O)CCCC1
InChIInChI=1S/C13H25NOS/c1-12(2)7-8-16-9-11(12)14-10-13(15)5-3-4-6-13/h11,14-15H,3-10H2,1-2H3
InChIKeyMZNHRJOVILCOST-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol?
The IUPAC name of 1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol (CID 79949058) is 1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol is CC1(C)CCSCC1NCC1(O)CCCC1.
What is the InChIKey of 1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol?
The InChIKey is MZNHRJOVILCOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-12(2)7-8-16-9-11(12)14-10-13(15)5-3-4-6-13/h11,14-15H,3-10H2,1-2H3.
What are the key properties of 1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol?
1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol has a molecular weight of 243.42 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 79949058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).