(4-chlorophenyl) 2-aminoethylsulfanylformate

C9H10ClNO2S — CID 581940

IUPAC(4-chlorophenyl) 2-aminoethylsulfanylformate
SMILESNCCSC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2S/c10-7-1-3-8(4-2-7)13-9(12)14-6-5-11/h1-4H,5-6,11H2
InChIKeyHHRPBCPVJKCBLR-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.53
Rot. Bonds3

About (4-chlorophenyl) 2-aminoethylsulfanylformate

(4-chlorophenyl) 2-aminoethylsulfanylformate (PubChem CID 581940) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is (4-chlorophenyl) 2-aminoethylsulfanylformate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-aminoethylsulfanylformate
PubChem CID581940
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name(4-chlorophenyl) 2-aminoethylsulfanylformate
SMILESNCCSC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2S/c10-7-1-3-8(4-2-7)13-9(12)14-6-5-11/h1-4H,5-6,11H2
InChIKeyHHRPBCPVJKCBLR-UHFFFAOYSA-N
XLogP2.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;(4-chlorophenyl) 2-aminoacetate;hydride
CID 174962254
(4-chlorophenyl) acetate
CID 13410
(4-chlorophenyl) 2-hydroxyethyl carbonate
CID 54130253
(4-chlorophenyl) 2,3-dihydroxypropanoate
CID 23616443
bis(4-chlorophenoxy)methanimine
CID 15716338
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane
CID 144735667
(4-chlorophenyl) 2-bromobutanoate
CID 54235424
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
(4-chlorophenyl) 2-oxopropanoate
CID 22420053
(4-chlorophenyl) 2-methoxyacetate
CID 849221
(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate
CID 162411096

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-aminoethylsulfanylformate?
The IUPAC name of (4-chlorophenyl) 2-aminoethylsulfanylformate (CID 581940) is (4-chlorophenyl) 2-aminoethylsulfanylformate.
What is the SMILES notation for (4-chlorophenyl) 2-aminoethylsulfanylformate?
The canonical SMILES for (4-chlorophenyl) 2-aminoethylsulfanylformate is NCCSC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-aminoethylsulfanylformate?
The InChIKey is HHRPBCPVJKCBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c10-7-1-3-8(4-2-7)13-9(12)14-6-5-11/h1-4H,5-6,11H2.
What are the key properties of (4-chlorophenyl) 2-aminoethylsulfanylformate?
(4-chlorophenyl) 2-aminoethylsulfanylformate has a molecular weight of 231.70 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-aminoethylsulfanylformate is sourced from PubChem (CID 581940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).