N-(3-iodo-4-methylphenyl)thiolan-3-amine

C11H14INS — CID 43716162

IUPACN-(3-iodo-4-methylphenyl)thiolan-3-amine
SMILESCc1ccc(NC2CCSC2)cc1I
InChIInChI=1S/C11H14INS/c1-8-2-3-9(6-11(8)12)13-10-4-5-14-7-10/h2-3,6,10,13H,4-5,7H2,1H3
InChIKeyGVLRMSGZKSHZRD-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.52
Rot. Bonds2

About N-(3-iodo-4-methylphenyl)thiolan-3-amine

N-(3-iodo-4-methylphenyl)thiolan-3-amine (PubChem CID 43716162) has the molecular formula C11H14INS and a molecular weight of 319.21 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)thiolan-3-amine.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)thiolan-3-amine
PubChem CID43716162
Molecular FormulaC11H14INS
Molecular Weight319.21 g/mol
Exact Mass318.99
IUPAC NameN-(3-iodo-4-methylphenyl)thiolan-3-amine
SMILESCc1ccc(NC2CCSC2)cc1I
InChIInChI=1S/C11H14INS/c1-8-2-3-9(6-11(8)12)13-10-4-5-14-7-10/h2-3,6,10,13H,4-5,7H2,1H3
InChIKeyGVLRMSGZKSHZRD-UHFFFAOYSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methylphenyl)thiolan-3-amine
CID 63333574
(3R)-N-(3,4-dimethylphenyl)thian-3-amine
CID 94885650
4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine
CID 79731241
N-(3-bromo-4-methylphenyl)thian-4-amine
CID 63333541
N-(3-ethylcyclopentyl)-3-iodo-4-methylaniline
CID 64502521
2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine
CID 43205250
(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine
CID 97358692
N-(3-fluorophenyl)thiolan-3-amine
CID 43194212
N-(3-propan-2-ylphenyl)thiolan-3-amine
CID 43204585
3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43716332
(3S)-N-(2-iodophenyl)thiolan-3-amine
CID 93023740
1-methyl-N-(thiolan-3-yl)-2,3-dihydroindol-6-amine
CID 104526761

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)thiolan-3-amine?
The IUPAC name of N-(3-iodo-4-methylphenyl)thiolan-3-amine (CID 43716162) is N-(3-iodo-4-methylphenyl)thiolan-3-amine.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)thiolan-3-amine?
The canonical SMILES for N-(3-iodo-4-methylphenyl)thiolan-3-amine is Cc1ccc(NC2CCSC2)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)thiolan-3-amine?
The InChIKey is GVLRMSGZKSHZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INS/c1-8-2-3-9(6-11(8)12)13-10-4-5-14-7-10/h2-3,6,10,13H,4-5,7H2,1H3.
What are the key properties of N-(3-iodo-4-methylphenyl)thiolan-3-amine?
N-(3-iodo-4-methylphenyl)thiolan-3-amine has a molecular weight of 319.21 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)thiolan-3-amine is sourced from PubChem (CID 43716162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).