(3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one

C13H22O4S2 — CID 101158970

IUPAC(3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one
SMILESCOCO[C@@H]1CCSC[C@H]1[C@H](O)[C@@H]1CSCCC1=O
InChIInChI=1S/C13H22O4S2/c1-16-8-17-12-3-5-19-7-10(12)13(15)9-6-18-4-2-11(9)14/h9-10,12-13,15H,2-8H2,1H3/t9-,10-,12-,13-/m1/s1
InChIKeyCOBQCKUHDPKDBV-FPQZTECRSA-N
MW306.45 g/mol
LogP1.41
Rot. Bonds5

About (3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one

(3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one (PubChem CID 101158970) has the molecular formula C13H22O4S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one.

Molecular Properties

Compound Name(3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one
PubChem CID101158970
Molecular FormulaC13H22O4S2
Molecular Weight306.45 g/mol
Exact Mass306.10
IUPAC Name(3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one
SMILESCOCO[C@@H]1CCSC[C@H]1[C@H](O)[C@@H]1CSCCC1=O
InChIInChI=1S/C13H22O4S2/c1-16-8-17-12-3-5-19-7-10(12)13(15)9-6-18-4-2-11(9)14/h9-10,12-13,15H,2-8H2,1H3/t9-,10-,12-,13-/m1/s1
InChIKeyCOBQCKUHDPKDBV-FPQZTECRSA-N
XLogP1.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one?
The IUPAC name of (3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one (CID 101158970) is (3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one.
What is the SMILES notation for (3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one?
The canonical SMILES for (3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one is COCO[C@@H]1CCSC[C@H]1[C@H](O)[C@@H]1CSCCC1=O.
What is the InChIKey of (3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one?
The InChIKey is COBQCKUHDPKDBV-FPQZTECRSA-N. The full InChI is InChI=1S/C13H22O4S2/c1-16-8-17-12-3-5-19-7-10(12)13(15)9-6-18-4-2-11(9)14/h9-10,12-13,15H,2-8H2,1H3/t9-,10-,12-,13-/m1/s1.
What are the key properties of (3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one?
(3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one has a molecular weight of 306.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(S)-hydroxy-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-one is sourced from PubChem (CID 101158970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).