N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

C14H18INOS — CID 79897657

IUPACN-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESIc1ccc(NC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C14H18INOS/c15-11-1-3-12(4-2-11)16-13-5-7-17-14(9-13)6-8-18-10-14/h1-4,13,16H,5-10H2
InChIKeyDQRBJVNMRCEDPO-UHFFFAOYSA-N
MW375.28 g/mol
LogP3.76
Rot. Bonds2

About N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 79897657) has the molecular formula C14H18INOS and a molecular weight of 375.28 g/mol. Its IUPAC name is N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID79897657
Molecular FormulaC14H18INOS
Molecular Weight375.28 g/mol
Exact Mass375.02
IUPAC NameN-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESIc1ccc(NC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C14H18INOS/c15-11-1-3-12(4-2-11)16-13-5-7-17-14(9-13)6-8-18-10-14/h1-4,13,16H,5-10H2
InChIKeyDQRBJVNMRCEDPO-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzamide
CID 79897402
N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79902139
N-(3-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897455
N-(4-fluoro-2-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903933
2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile
CID 79898190
N-(4-chloro-3-methoxyphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107621556
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
CID 124603955
N-(2-fluoro-5-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897505
N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900190

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 79897657) is N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is Ic1ccc(NC2CCOC3(CCSC3)C2)cc1.
What is the InChIKey of N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is DQRBJVNMRCEDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INOS/c15-11-1-3-12(4-2-11)16-13-5-7-17-14(9-13)6-8-18-10-14/h1-4,13,16H,5-10H2.
What are the key properties of N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 375.28 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79897657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).