(1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane

C9H18NO4S- — CID 58519692

IUPAC(1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane
SMILESCC(C)[C@@H]1C[C@H](CNS(=O)[O-])[C@@H](O)[C@H]1O
InChIInChI=1S/C9H19NO4S/c1-5(2)7-3-6(4-10-15(13)14)8(11)9(7)12/h5-12H,3-4H2,1-2H3,(H,13,14)/p-1/t6-,7+,8-,9+/m1/s1
InChIKeyJCFQTCSHQNXKFL-XAVMHZPKSA-M
MW236.31 g/mol
LogP-0.62
Rot. Bonds4

About (1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane

(1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane (PubChem CID 58519692) has the molecular formula C9H18NO4S- and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane.

Molecular Properties

Compound Name(1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane
PubChem CID58519692
Molecular FormulaC9H18NO4S-
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Name(1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane
SMILESCC(C)[C@@H]1C[C@H](CNS(=O)[O-])[C@@H](O)[C@H]1O
InChIInChI=1S/C9H19NO4S/c1-5(2)7-3-6(4-10-15(13)14)8(11)9(7)12/h5-12H,3-4H2,1-2H3,(H,13,14)/p-1/t6-,7+,8-,9+/m1/s1
InChIKeyJCFQTCSHQNXKFL-XAVMHZPKSA-M
XLogP-0.62
TPSA92.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane?
The IUPAC name of (1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane (CID 58519692) is (1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane.
What is the SMILES notation for (1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane?
The canonical SMILES for (1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane is CC(C)[C@@H]1C[C@H](CNS(=O)[O-])[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane?
The InChIKey is JCFQTCSHQNXKFL-XAVMHZPKSA-M. The full InChI is InChI=1S/C9H19NO4S/c1-5(2)7-3-6(4-10-15(13)14)8(11)9(7)12/h5-12H,3-4H2,1-2H3,(H,13,14)/p-1/t6-,7+,8-,9+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane?
(1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane has a molecular weight of 236.31 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-2,3-dihydroxy-1-propan-2-yl-4-[(sulfinatoamino)methyl]cyclopentane is sourced from PubChem (CID 58519692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).