4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol

C16H29NOS — CID 176999975

IUPAC4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol
SMILESCC(C)(C)C(C)(C)O.CC(C)Sc1ccc(N)cc1
InChIInChI=1S/C9H13NS.C7H16O/c1-7(2)11-9-5-3-8(10)4-6-9;1-6(2,3)7(4,5)8/h3-7H,10H2,1-2H3;8H,1-5H3
InChIKeyKVACPRPJPXAFGG-UHFFFAOYSA-N
MW283.48 g/mol
LogP4.57
Rot. Bonds2

About 4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol

4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol (PubChem CID 176999975) has the molecular formula C16H29NOS and a molecular weight of 283.48 g/mol. Its IUPAC name is 4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol.

Molecular Properties

Compound Name4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol
PubChem CID176999975
Molecular FormulaC16H29NOS
Molecular Weight283.48 g/mol
Exact Mass283.20
IUPAC Name4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol
SMILESCC(C)(C)C(C)(C)O.CC(C)Sc1ccc(N)cc1
InChIInChI=1S/C9H13NS.C7H16O/c1-7(2)11-9-5-3-8(10)4-6-9;1-6(2,3)7(4,5)8/h3-7H,10H2,1-2H3;8H,1-5H3
InChIKeyKVACPRPJPXAFGG-UHFFFAOYSA-N
XLogP4.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
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-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol?
The IUPAC name of 4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol (CID 176999975) is 4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol.
What is the SMILES notation for 4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol?
The canonical SMILES for 4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol is CC(C)(C)C(C)(C)O.CC(C)Sc1ccc(N)cc1.
What is the InChIKey of 4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol?
The InChIKey is KVACPRPJPXAFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C7H16O/c1-7(2)11-9-5-3-8(10)4-6-9;1-6(2,3)7(4,5)8/h3-7H,10H2,1-2H3;8H,1-5H3.
What are the key properties of 4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol?
4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol has a molecular weight of 283.48 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfanylaniline;2,3,3-trimethylbutan-2-ol is sourced from PubChem (CID 176999975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).