(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol

C10H26O3S6 — CID 160633618

IUPAC(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol
SMILESCCC(S)S.OCC(S)CS.O[C@H](CS)[C@H](O)CS
InChIInChI=1S/C4H10O2S2.C3H8OS2.C3H8S2/c5-3(1-7)4(6)2-8;4-1-3(6)2-5;1-2-3(4)5/h3-8H,1-2H2;3-6H,1-2H2;3-5H,2H2,1H3/t3-,4-;;/m1../s1
InChIKeyRIFYIDGCHFMGLQ-XWJKVJTJSA-N
MW386.72 g/mol
LogP1.36
Rot. Bonds6

About (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol

(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol (PubChem CID 160633618) has the molecular formula C10H26O3S6 and a molecular weight of 386.72 g/mol. Its IUPAC name is (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol.

Molecular Properties

Compound Name(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol
PubChem CID160633618
Molecular FormulaC10H26O3S6
Molecular Weight386.72 g/mol
Exact Mass386.02
IUPAC Name(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol
SMILESCCC(S)S.OCC(S)CS.O[C@H](CS)[C@H](O)CS
InChIInChI=1S/C4H10O2S2.C3H8OS2.C3H8S2/c5-3(1-7)4(6)2-8;4-1-3(6)2-5;1-2-3(4)5/h3-8H,1-2H2;3-6H,1-2H2;3-5H,2H2,1H3/t3-,4-;;/m1../s1
InChIKeyRIFYIDGCHFMGLQ-XWJKVJTJSA-N
XLogP1.36
TPSA60.69 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.72
LogP ≤ 51.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol?
The IUPAC name of (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol (CID 160633618) is (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol.
What is the SMILES notation for (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol?
The canonical SMILES for (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol is CCC(S)S.OCC(S)CS.O[C@H](CS)[C@H](O)CS.
What is the InChIKey of (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol?
The InChIKey is RIFYIDGCHFMGLQ-XWJKVJTJSA-N. The full InChI is InChI=1S/C4H10O2S2.C3H8OS2.C3H8S2/c5-3(1-7)4(6)2-8;4-1-3(6)2-5;1-2-3(4)5/h3-8H,1-2H2;3-6H,1-2H2;3-5H,2H2,1H3/t3-,4-;;/m1../s1.
What are the key properties of (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol?
(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol has a molecular weight of 386.72 g/mol, XLogP of 1.36, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol is sourced from PubChem (CID 160633618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).