2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide

C12H14ClNO3S — CID 10637051

IUPAC2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide
SMILESCOc1ccc2c(c1)[C@H](O)[C@@H](NC(=O)CCl)CS2
InChIInChI=1S/C12H14ClNO3S/c1-17-7-2-3-10-8(4-7)12(16)9(6-18-10)14-11(15)5-13/h2-4,9,12,16H,5-6H2,1H3,(H,14,15)/t9-,12-/m0/s1
InChIKeySXGFQVRNMOSEGC-CABZTGNLSA-N
MW287.77 g/mol
LogP1.56
Rot. Bonds3

About 2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide

2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide (PubChem CID 10637051) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide
PubChem CID10637051
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide
SMILESCOc1ccc2c(c1)[C@H](O)[C@@H](NC(=O)CCl)CS2
InChIInChI=1S/C12H14ClNO3S/c1-17-7-2-3-10-8(4-7)12(16)9(6-18-10)14-11(15)5-13/h2-4,9,12,16H,5-6H2,1H3,(H,14,15)/t9-,12-/m0/s1
InChIKeySXGFQVRNMOSEGC-CABZTGNLSA-N
XLogP1.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide?
The IUPAC name of 2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide (CID 10637051) is 2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide is COc1ccc2c(c1)[C@H](O)[C@@H](NC(=O)CCl)CS2.
What is the InChIKey of 2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide?
The InChIKey is SXGFQVRNMOSEGC-CABZTGNLSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-17-7-2-3-10-8(4-7)12(16)9(6-18-10)14-11(15)5-13/h2-4,9,12,16H,5-6H2,1H3,(H,14,15)/t9-,12-/m0/s1.
What are the key properties of 2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide?
2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide has a molecular weight of 287.77 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide is sourced from PubChem (CID 10637051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).