(2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol

C9H18ClNO4S — CID 53485980

IUPAC(2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@H]([C@H](N)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18ClNO4S/c1-3(10)4(11)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,12-14H,11H2,1-2H3/t3-,4+,5-,6+,7+,8+,9+/m0/s1
InChIKeyTVVQUVMUAMNLLX-WCFBUKAXSA-N
MW271.77 g/mol
LogP-0.89
Rot. Bonds3

About (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 53485980) has the molecular formula C9H18ClNO4S and a molecular weight of 271.77 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID53485980
Molecular FormulaC9H18ClNO4S
Molecular Weight271.77 g/mol
Exact Mass271.06
IUPAC Name(2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@H]([C@H](N)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18ClNO4S/c1-3(10)4(11)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,12-14H,11H2,1-2H3/t3-,4+,5-,6+,7+,8+,9+/m0/s1
InChIKeyTVVQUVMUAMNLLX-WCFBUKAXSA-N
XLogP-0.89
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol (CID 53485980) is (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1O[C@H]([C@H](N)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is TVVQUVMUAMNLLX-WCFBUKAXSA-N. The full InChI is InChI=1S/C9H18ClNO4S/c1-3(10)4(11)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,12-14H,11H2,1-2H3/t3-,4+,5-,6+,7+,8+,9+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 271.77 g/mol, XLogP of -0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 53485980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).