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

C13H26O3S2 — CID 11087700

IUPAC(2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol
SMILESCCSC(SCC)[C@@H](O)CC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H26O3S2/c1-5-17-12(18-6-2)11(14)8-7-10-9-15-13(3,4)16-10/h10-12,14H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyUCPPBIMHEYOQTQ-MNOVXSKESA-N
MW294.48 g/mol
LogP3.11
Rot. Bonds8

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

(2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol (PubChem CID 11087700) has the molecular formula C13H26O3S2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol
PubChem CID11087700
Molecular FormulaC13H26O3S2
Molecular Weight294.48 g/mol
Exact Mass294.13
IUPAC Name(2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol
SMILESCCSC(SCC)[C@@H](O)CC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H26O3S2/c1-5-17-12(18-6-2)11(14)8-7-10-9-15-13(3,4)16-10/h10-12,14H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyUCPPBIMHEYOQTQ-MNOVXSKESA-N
XLogP3.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol?
The IUPAC name of (2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol (CID 11087700) is (2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol.
What is the SMILES notation for (2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol?
The canonical SMILES for (2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol is CCSC(SCC)[C@@H](O)CC[C@@H]1COC(C)(C)O1.
What is the InChIKey of (2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol?
The InChIKey is UCPPBIMHEYOQTQ-MNOVXSKESA-N. The full InChI is InChI=1S/C13H26O3S2/c1-5-17-12(18-6-2)11(14)8-7-10-9-15-13(3,4)16-10/h10-12,14H,5-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of (2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol?
(2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol has a molecular weight of 294.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol is sourced from PubChem (CID 11087700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).