1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol

C9H19ClO3S4 — CID 157179877

IUPAC1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol
SMILESClCC1CO1.OC(CS)CS.OC1CSSC1
InChIInChI=1S/C3H5ClO.C3H6OS2.C3H8OS2/c4-1-3-2-5-3;4-3-1-5-6-2-3;4-3(1-5)2-6/h3H,1-2H2;3-4H,1-2H2;3-6H,1-2H2
InChIKeyAOLGDQGMWCYUQA-UHFFFAOYSA-N
MW338.97 g/mol
LogP1.57
Rot. Bonds3

About 1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol

1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol (PubChem CID 157179877) has the molecular formula C9H19ClO3S4 and a molecular weight of 338.97 g/mol. Its IUPAC name is 1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol.

Molecular Properties

Compound Name1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol
PubChem CID157179877
Molecular FormulaC9H19ClO3S4
Molecular Weight338.97 g/mol
Exact Mass337.99
IUPAC Name1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol
SMILESClCC1CO1.OC(CS)CS.OC1CSSC1
InChIInChI=1S/C3H5ClO.C3H6OS2.C3H8OS2/c4-1-3-2-5-3;4-3-1-5-6-2-3;4-3(1-5)2-6/h3H,1-2H2;3-4H,1-2H2;3-6H,1-2H2
InChIKeyAOLGDQGMWCYUQA-UHFFFAOYSA-N
XLogP1.57
TPSA52.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.97
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol?
The IUPAC name of 1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol (CID 157179877) is 1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol.
What is the SMILES notation for 1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol?
The canonical SMILES for 1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol is ClCC1CO1.OC(CS)CS.OC1CSSC1.
What is the InChIKey of 1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol?
The InChIKey is AOLGDQGMWCYUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO.C3H6OS2.C3H8OS2/c4-1-3-2-5-3;4-3-1-5-6-2-3;4-3(1-5)2-6/h3H,1-2H2;3-4H,1-2H2;3-6H,1-2H2.
What are the key properties of 1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol?
1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol has a molecular weight of 338.97 g/mol, XLogP of 1.57, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol is sourced from PubChem (CID 157179877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).