(2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol

C4H10O4S2 — CID 141050867

IUPAC(2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol
SMILESOC(S)[C@@H](O)[C@H](O)C(O)S
InChIInChI=1S/C4H10O4S2/c5-1(3(7)9)2(6)4(8)10/h1-10H/t1-,2-,3?,4?/m0/s1
InChIKeyMLIBNPMNPWTZHR-CMSHZVMTSA-N
MW186.25 g/mol
LogP-1.80
Rot. Bonds3

About (2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol

(2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol (PubChem CID 141050867) has the molecular formula C4H10O4S2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol
PubChem CID141050867
Molecular FormulaC4H10O4S2
Molecular Weight186.25 g/mol
Exact Mass186.00
IUPAC Name(2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol
SMILESOC(S)[C@@H](O)[C@H](O)C(O)S
InChIInChI=1S/C4H10O4S2/c5-1(3(7)9)2(6)4(8)10/h1-10H/t1-,2-,3?,4?/m0/s1
InChIKeyMLIBNPMNPWTZHR-CMSHZVMTSA-N
XLogP-1.80
TPSA80.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500186.25
LogP ≤ 5-1.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol?
The IUPAC name of (2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol (CID 141050867) is (2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol.
What is the SMILES notation for (2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol?
The canonical SMILES for (2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol is OC(S)[C@@H](O)[C@H](O)C(O)S.
What is the InChIKey of (2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol?
The InChIKey is MLIBNPMNPWTZHR-CMSHZVMTSA-N. The full InChI is InChI=1S/C4H10O4S2/c5-1(3(7)9)2(6)4(8)10/h1-10H/t1-,2-,3?,4?/m0/s1.
What are the key properties of (2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol?
(2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol has a molecular weight of 186.25 g/mol, XLogP of -1.80, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,4-bis(sulfanyl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 141050867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).