(3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone

C12H14INOS — CID 71918877

IUPAC(3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone
SMILESCc1c(I)cccc1C(=O)N1CCSCC1
InChIInChI=1S/C12H14INOS/c1-9-10(3-2-4-11(9)13)12(15)14-5-7-16-8-6-14/h2-4H,5-8H2,1H3
InChIKeyKIGVRKSUKOGXQF-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.79
Rot. Bonds1

About (3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone

(3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone (PubChem CID 71918877) has the molecular formula C12H14INOS and a molecular weight of 347.22 g/mol. Its IUPAC name is (3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone
PubChem CID71918877
Molecular FormulaC12H14INOS
Molecular Weight347.22 g/mol
Exact Mass346.98
IUPAC Name(3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone
SMILESCc1c(I)cccc1C(=O)N1CCSCC1
InChIInChI=1S/C12H14INOS/c1-9-10(3-2-4-11(9)13)12(15)14-5-7-16-8-6-14/h2-4H,5-8H2,1H3
InChIKeyKIGVRKSUKOGXQF-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

aziridin-1-yl-(3-iodo-2-methylphenyl)methanone
CID 130616512
(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone
CID 28786513
2-(thiomorpholine-4-carbonyl)benzoic acid
CID 14298712
(2,3-dimethyl-1H-indol-7-yl)-thiomorpholin-4-ylmethanone
CID 87019766
(2-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 2804981
N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166427451
3-amino-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119310619
(4-chloro-2-iodophenyl)-thiomorpholin-4-ylmethanone
CID 172647456
(2-amino-3-fluorophenyl)-thiomorpholin-4-ylmethanone
CID 62650571
2-methyl-3-(methylamino)-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119761388
(2-phenylphenyl)-thiomorpholin-4-ylmethanone
CID 47227510
2-(1,4-thiazepane-4-carbonyl)benzoic acid
CID 61419510

Frequently Asked Questions

What is the IUPAC name of (3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone (CID 71918877) is (3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone is Cc1c(I)cccc1C(=O)N1CCSCC1.
What is the InChIKey of (3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone?
The InChIKey is KIGVRKSUKOGXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INOS/c1-9-10(3-2-4-11(9)13)12(15)14-5-7-16-8-6-14/h2-4H,5-8H2,1H3.
What are the key properties of (3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone?
(3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone has a molecular weight of 347.22 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 71918877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).