[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine

C14H21NOS — CID 116524182

IUPAC[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine
SMILESCC1(C)CCC(CSc2ccc(CN)cc2)O1
InChIInChI=1S/C14H21NOS/c1-14(2)8-7-12(16-14)10-17-13-5-3-11(9-15)4-6-13/h3-6,12H,7-10,15H2,1-2H3
InChIKeyMYSVXFQITHFXJG-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.19
Rot. Bonds4

About [4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine

[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine (PubChem CID 116524182) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is [4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine
PubChem CID116524182
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine
SMILESCC1(C)CCC(CSc2ccc(CN)cc2)O1
InChIInChI=1S/C14H21NOS/c1-14(2)8-7-12(16-14)10-17-13-5-3-11(9-15)4-6-13/h3-6,12H,7-10,15H2,1-2H3
InChIKeyMYSVXFQITHFXJG-UHFFFAOYSA-N
XLogP3.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine?
The IUPAC name of [4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine (CID 116524182) is [4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine.
What is the SMILES notation for [4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine?
The canonical SMILES for [4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine is CC1(C)CCC(CSc2ccc(CN)cc2)O1.
What is the InChIKey of [4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine?
The InChIKey is MYSVXFQITHFXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-14(2)8-7-12(16-14)10-17-13-5-3-11(9-15)4-6-13/h3-6,12H,7-10,15H2,1-2H3.
What are the key properties of [4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine?
[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine has a molecular weight of 251.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine is sourced from PubChem (CID 116524182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).