2-thiomorpholin-4-ylethyl 2-iodobenzoate

C13H16INO2S — CID 146365991

IUPAC2-thiomorpholin-4-ylethyl 2-iodobenzoate
SMILESO=C(OCCN1CCSCC1)c1ccccc1I
InChIInChI=1S/C13H16INO2S/c14-12-4-2-1-3-11(12)13(16)17-8-5-15-6-9-18-10-7-15/h1-4H,5-10H2
InChIKeySXPPAKBWWNCWMH-UHFFFAOYSA-N
MW377.25 g/mol
LogP2.50
Rot. Bonds4

About 2-thiomorpholin-4-ylethyl 2-iodobenzoate

2-thiomorpholin-4-ylethyl 2-iodobenzoate (PubChem CID 146365991) has the molecular formula C13H16INO2S and a molecular weight of 377.25 g/mol. Its IUPAC name is 2-thiomorpholin-4-ylethyl 2-iodobenzoate.

Molecular Properties

Compound Name2-thiomorpholin-4-ylethyl 2-iodobenzoate
PubChem CID146365991
Molecular FormulaC13H16INO2S
Molecular Weight377.25 g/mol
Exact Mass376.99
IUPAC Name2-thiomorpholin-4-ylethyl 2-iodobenzoate
SMILESO=C(OCCN1CCSCC1)c1ccccc1I
InChIInChI=1S/C13H16INO2S/c14-12-4-2-1-3-11(12)13(16)17-8-5-15-6-9-18-10-7-15/h1-4H,5-10H2
InChIKeySXPPAKBWWNCWMH-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-ylethyl 2-iodobenzoate
CID 989917
6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate
CID 4926782
2-thiomorpholin-4-ylethyl N-phenylcarbamate
CID 102093124
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
2-piperidin-1-ylethyl 2-hydroxybenzoate
CID 12633972
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride
CID 138401149
2-piperidin-1-ylethyl 2-methylbenzoate;hydrochloride
CID 13478099
2-(4-methylpiperazin-1-yl)ethyl naphthalene-1-carboxylate
CID 171343955
(2-amino-2-oxoethyl) 2-iodobenzoate
CID 2509670
(3-ethoxy-3-oxopropyl) 2-iodobenzoate
CID 119090059
2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
CID 107913340

Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-4-ylethyl 2-iodobenzoate?
The IUPAC name of 2-thiomorpholin-4-ylethyl 2-iodobenzoate (CID 146365991) is 2-thiomorpholin-4-ylethyl 2-iodobenzoate.
What is the SMILES notation for 2-thiomorpholin-4-ylethyl 2-iodobenzoate?
The canonical SMILES for 2-thiomorpholin-4-ylethyl 2-iodobenzoate is O=C(OCCN1CCSCC1)c1ccccc1I.
What is the InChIKey of 2-thiomorpholin-4-ylethyl 2-iodobenzoate?
The InChIKey is SXPPAKBWWNCWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO2S/c14-12-4-2-1-3-11(12)13(16)17-8-5-15-6-9-18-10-7-15/h1-4H,5-10H2.
What are the key properties of 2-thiomorpholin-4-ylethyl 2-iodobenzoate?
2-thiomorpholin-4-ylethyl 2-iodobenzoate has a molecular weight of 377.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-4-ylethyl 2-iodobenzoate is sourced from PubChem (CID 146365991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).