(4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane

C11H22O2S2 — CID 10753213

IUPAC(4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(C[C@H]1COC(C)(C)O1)SCC
InChIInChI=1S/C11H22O2S2/c1-5-14-10(15-6-2)7-9-8-12-11(3,4)13-9/h9-10H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyANZQNSJAHRCQCB-VIFPVBQESA-N
MW250.43 g/mol
LogP3.36
Rot. Bonds6

About (4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10753213) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is (4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID10753213
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC Name(4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(C[C@H]1COC(C)(C)O1)SCC
InChIInChI=1S/C11H22O2S2/c1-5-14-10(15-6-2)7-9-8-12-11(3,4)13-9/h9-10H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyANZQNSJAHRCQCB-VIFPVBQESA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane (CID 10753213) is (4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane is CCSC(C[C@H]1COC(C)(C)O1)SCC.
What is the InChIKey of (4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is ANZQNSJAHRCQCB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22O2S2/c1-5-14-10(15-6-2)7-9-8-12-11(3,4)13-9/h9-10H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of (4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 250.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10753213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).