(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol

C12H24O4S2 — CID 15782072

IUPAC(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol
SMILESCCSC(SCC)[C@@H](O)[C@@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H24O4S2/c1-5-17-11(18-6-2)10(14)9(13)8-7-15-12(3,4)16-8/h8-11,13-14H,5-7H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyFUMONCUDTFBXSI-UTLUCORTSA-N
MW296.45 g/mol
LogP1.69
Rot. Bonds7

About (1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol

(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol (PubChem CID 15782072) has the molecular formula C12H24O4S2 and a molecular weight of 296.45 g/mol. Its IUPAC name is (1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol
PubChem CID15782072
Molecular FormulaC12H24O4S2
Molecular Weight296.45 g/mol
Exact Mass296.11
IUPAC Name(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol
SMILESCCSC(SCC)[C@@H](O)[C@@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H24O4S2/c1-5-17-11(18-6-2)10(14)9(13)8-7-15-12(3,4)16-8/h8-11,13-14H,5-7H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyFUMONCUDTFBXSI-UTLUCORTSA-N
XLogP1.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
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 (1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol?
The IUPAC name of (1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol (CID 15782072) is (1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for (1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol?
The canonical SMILES for (1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol is CCSC(SCC)[C@@H](O)[C@@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol?
The InChIKey is FUMONCUDTFBXSI-UTLUCORTSA-N. The full InChI is InChI=1S/C12H24O4S2/c1-5-17-11(18-6-2)10(14)9(13)8-7-15-12(3,4)16-8/h8-11,13-14H,5-7H2,1-4H3/t8-,9+,10+/m1/s1.
What are the key properties of (1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol?
(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol has a molecular weight of 296.45 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 15782072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).