4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline

C14H21NOS — CID 114621520

IUPAC4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline
SMILESCC1(C)CC(Sc2ccc(N)cc2)C(C)(C)O1
InChIInChI=1S/C14H21NOS/c1-13(2)9-12(14(3,4)16-13)17-11-7-5-10(15)6-8-11/h5-8,12H,9,15H2,1-4H3
InChIKeyDZMZKRJDLFIUNV-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.71
Rot. Bonds2

About 4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline

4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline (PubChem CID 114621520) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline.

Molecular Properties

Compound Name4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline
PubChem CID114621520
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline
SMILESCC1(C)CC(Sc2ccc(N)cc2)C(C)(C)O1
InChIInChI=1S/C14H21NOS/c1-13(2)9-12(14(3,4)16-13)17-11-7-5-10(15)6-8-11/h5-8,12H,9,15H2,1-4H3
InChIKeyDZMZKRJDLFIUNV-UHFFFAOYSA-N
XLogP3.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline?
The IUPAC name of 4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline (CID 114621520) is 4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline.
What is the SMILES notation for 4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline?
The canonical SMILES for 4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline is CC1(C)CC(Sc2ccc(N)cc2)C(C)(C)O1.
What is the InChIKey of 4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline?
The InChIKey is DZMZKRJDLFIUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-13(2)9-12(14(3,4)16-13)17-11-7-5-10(15)6-8-11/h5-8,12H,9,15H2,1-4H3.
What are the key properties of 4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline?
4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline has a molecular weight of 251.39 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline is sourced from PubChem (CID 114621520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).