3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline

C14H20BrNOS — CID 82841393

IUPAC3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline
SMILESCCC1CCC(S(=O)c2ccc(N)cc2Br)CC1
InChIInChI=1S/C14H20BrNOS/c1-2-10-3-6-12(7-4-10)18(17)14-8-5-11(16)9-13(14)15/h5,8-10,12H,2-4,6-7,16H2,1H3
InChIKeySYVSWLGNWPBLTG-UHFFFAOYSA-N
MW330.29 g/mol
LogP4.11
Rot. Bonds3

About 3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline

3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline (PubChem CID 82841393) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is 3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline.

Molecular Properties

Compound Name3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline
PubChem CID82841393
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline
SMILESCCC1CCC(S(=O)c2ccc(N)cc2Br)CC1
InChIInChI=1S/C14H20BrNOS/c1-2-10-3-6-12(7-4-10)18(17)14-8-5-11(16)9-13(14)15/h5,8-10,12H,2-4,6-7,16H2,1H3
InChIKeySYVSWLGNWPBLTG-UHFFFAOYSA-N
XLogP4.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline?
The IUPAC name of 3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline (CID 82841393) is 3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline.
What is the SMILES notation for 3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline?
The canonical SMILES for 3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline is CCC1CCC(S(=O)c2ccc(N)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline?
The InChIKey is SYVSWLGNWPBLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-2-10-3-6-12(7-4-10)18(17)14-8-5-11(16)9-13(14)15/h5,8-10,12H,2-4,6-7,16H2,1H3.
What are the key properties of 3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline?
3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline has a molecular weight of 330.29 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline is sourced from PubChem (CID 82841393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).