(1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline

C13H19O2PS — CID 13356978

IUPAC(1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline
SMILESCOc1cc2c(cc1OC)[C@H](C)[P@](C)(=S)CC2
InChIInChI=1S/C13H19O2PS/c1-9-11-8-13(15-3)12(14-2)7-10(11)5-6-16(9,4)17/h7-9H,5-6H2,1-4H3/t9-,16+/m0/s1
InChIKeyALYHBQKJSGWZCL-XXFAHNHDSA-N
MW270.33 g/mol
LogP3.43
Rot. Bonds2

About (1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline

(1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline (PubChem CID 13356978) has the molecular formula C13H19O2PS and a molecular weight of 270.33 g/mol. Its IUPAC name is (1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline.

Molecular Properties

Compound Name(1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline
PubChem CID13356978
Molecular FormulaC13H19O2PS
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name(1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline
SMILESCOc1cc2c(cc1OC)[C@H](C)[P@](C)(=S)CC2
InChIInChI=1S/C13H19O2PS/c1-9-11-8-13(15-3)12(14-2)7-10(11)5-6-16(9,4)17/h7-9H,5-6H2,1-4H3/t9-,16+/m0/s1
InChIKeyALYHBQKJSGWZCL-XXFAHNHDSA-N
XLogP3.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide
CID 13356972
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141053533
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
6,7-dimethoxyspiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-amine
CID 82277958
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 42056014
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]hydrazine
CID 124633928

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline?
The IUPAC name of (1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline (CID 13356978) is (1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline.
What is the SMILES notation for (1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline?
The canonical SMILES for (1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline is COc1cc2c(cc1OC)[C@H](C)[P@](C)(=S)CC2.
What is the InChIKey of (1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline?
The InChIKey is ALYHBQKJSGWZCL-XXFAHNHDSA-N. The full InChI is InChI=1S/C13H19O2PS/c1-9-11-8-13(15-3)12(14-2)7-10(11)5-6-16(9,4)17/h7-9H,5-6H2,1-4H3/t9-,16+/m0/s1.
What are the key properties of (1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline?
(1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline has a molecular weight of 270.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-6,7-dimethoxy-1,2-dimethyl-2-sulfanylidene-3,4-dihydro-1H-isophosphinoline is sourced from PubChem (CID 13356978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).