(3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

C12H13ClINO3S — CID 103736208

IUPAC(3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(I)c(Cl)c1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H13ClINO3S/c13-10-8-9(2-3-11(10)14)12(16)15-4-1-6-19(17,18)7-5-15/h2-3,8H,1,4-7H2
InChIKeyITSOXZGRMPUYDI-UHFFFAOYSA-N
MW413.66 g/mol
LogP2.21
Rot. Bonds1

About (3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

(3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 103736208) has the molecular formula C12H13ClINO3S and a molecular weight of 413.66 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID103736208
Molecular FormulaC12H13ClINO3S
Molecular Weight413.66 g/mol
Exact Mass412.93
IUPAC Name(3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(I)c(Cl)c1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H13ClINO3S/c13-10-8-9(2-3-11(10)14)12(16)15-4-1-6-19(17,18)7-5-15/h2-3,8H,1,4-7H2
InChIKeyITSOXZGRMPUYDI-UHFFFAOYSA-N
XLogP2.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.66
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 113434754
(3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103957032
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 103222128
2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 104872479
4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 103734756
(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
(3-aminoazetidin-1-yl)-(3-chloro-4-iodophenyl)methanone
CID 103209522
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 106838833
(3,4-difluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 110721410

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 103736208) is (3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is O=C(c1ccc(I)c(Cl)c1)N1CCCS(=O)(=O)CC1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is ITSOXZGRMPUYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClINO3S/c13-10-8-9(2-3-11(10)14)12(16)15-4-1-6-19(17,18)7-5-15/h2-3,8H,1,4-7H2.
What are the key properties of (3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
(3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 413.66 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 103736208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).