(1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol

C7H13NO5S — CID 163977896

IUPAC(1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol
SMILESCOC1C[C@@H](O)[C@@H](N=O)C(SO)[C@H]1O
InChIInChI=1S/C7H13NO5S/c1-13-4-2-3(9)5(8-11)7(14-12)6(4)10/h3-7,9-10,12H,2H2,1H3/t3-,4?,5-,6+,7?/m1/s1
InChIKeySVTSCZBLPJHJQL-WMYZWQRYSA-N
MW223.25 g/mol
LogP-0.16
Rot. Bonds3

About (1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol

(1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol (PubChem CID 163977896) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is (1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol.

Molecular Properties

Compound Name(1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol
PubChem CID163977896
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name(1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol
SMILESCOC1C[C@@H](O)[C@@H](N=O)C(SO)[C@H]1O
InChIInChI=1S/C7H13NO5S/c1-13-4-2-3(9)5(8-11)7(14-12)6(4)10/h3-7,9-10,12H,2H2,1H3/t3-,4?,5-,6+,7?/m1/s1
InChIKeySVTSCZBLPJHJQL-WMYZWQRYSA-N
XLogP-0.16
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol?
The IUPAC name of (1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol (CID 163977896) is (1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol.
What is the SMILES notation for (1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol?
The canonical SMILES for (1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol is COC1C[C@@H](O)[C@@H](N=O)C(SO)[C@H]1O.
What is the InChIKey of (1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol?
The InChIKey is SVTSCZBLPJHJQL-WMYZWQRYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-13-4-2-3(9)5(8-11)7(14-12)6(4)10/h3-7,9-10,12H,2H2,1H3/t3-,4?,5-,6+,7?/m1/s1.
What are the key properties of (1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol?
(1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol has a molecular weight of 223.25 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-3-hydroxysulfanyl-5-methoxy-2-nitrosocyclohexane-1,4-diol is sourced from PubChem (CID 163977896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).