4-butan-2-ylsulfanyl-3-iodoaniline

C10H14INS — CID 66094831

IUPAC4-butan-2-ylsulfanyl-3-iodoaniline
SMILESCCC(C)Sc1ccc(N)cc1I
InChIInChI=1S/C10H14INS/c1-3-7(2)13-10-5-4-8(12)6-9(10)11/h4-7H,3,12H2,1-2H3
InChIKeyRUXOGRYBFVFMPE-UHFFFAOYSA-N
MW307.20 g/mol
LogP3.76
Rot. Bonds3

About 4-butan-2-ylsulfanyl-3-iodoaniline

4-butan-2-ylsulfanyl-3-iodoaniline (PubChem CID 66094831) has the molecular formula C10H14INS and a molecular weight of 307.20 g/mol. Its IUPAC name is 4-butan-2-ylsulfanyl-3-iodoaniline.

Molecular Properties

Compound Name4-butan-2-ylsulfanyl-3-iodoaniline
PubChem CID66094831
Molecular FormulaC10H14INS
Molecular Weight307.20 g/mol
Exact Mass306.99
IUPAC Name4-butan-2-ylsulfanyl-3-iodoaniline
SMILESCCC(C)Sc1ccc(N)cc1I
InChIInChI=1S/C10H14INS/c1-3-7(2)13-10-5-4-8(12)6-9(10)11/h4-7H,3,12H2,1-2H3
InChIKeyRUXOGRYBFVFMPE-UHFFFAOYSA-N
XLogP3.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethylphenyl)sulfanyl-3-iodoaniline
CID 91880194
4-butan-2-ylsulfanylquinazolin-6-amine
CID 64589334
(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine
CID 63370316
3-iodo-4-(4-methoxyphenyl)sulfanylaniline
CID 66093804
4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
CID 51684097
2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid
CID 43322728
3-iodo-4-(oxetan-3-ylsulfanyl)aniline
CID 79326933
(2-butan-2-ylsulfanylphenyl)methanamine
CID 43528764
1-(2-butan-2-ylsulfanylphenyl)propan-1-amine
CID 112678521
3-iodo-4-(2-methylpentoxy)aniline
CID 103282911
3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline
CID 66094627
3-(4-amino-2-bromophenyl)sulfanylbutanoic acid
CID 82840916

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanyl-3-iodoaniline?
The IUPAC name of 4-butan-2-ylsulfanyl-3-iodoaniline (CID 66094831) is 4-butan-2-ylsulfanyl-3-iodoaniline.
What is the SMILES notation for 4-butan-2-ylsulfanyl-3-iodoaniline?
The canonical SMILES for 4-butan-2-ylsulfanyl-3-iodoaniline is CCC(C)Sc1ccc(N)cc1I.
What is the InChIKey of 4-butan-2-ylsulfanyl-3-iodoaniline?
The InChIKey is RUXOGRYBFVFMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14INS/c1-3-7(2)13-10-5-4-8(12)6-9(10)11/h4-7H,3,12H2,1-2H3.
What are the key properties of 4-butan-2-ylsulfanyl-3-iodoaniline?
4-butan-2-ylsulfanyl-3-iodoaniline has a molecular weight of 307.20 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanyl-3-iodoaniline is sourced from PubChem (CID 66094831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).