1-ethoxyethyl 2,2-bis(sulfanyl)acetate

C6H12O3S2 — CID 22183059

IUPAC1-ethoxyethyl 2,2-bis(sulfanyl)acetate
SMILESCCOC(C)OC(=O)C(S)S
InChIInChI=1S/C6H12O3S2/c1-3-8-4(2)9-5(7)6(10)11/h4,6,10-11H,3H2,1-2H3
InChIKeyPWZFZEIYLJSCIH-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.10
Rot. Bonds4

About 1-ethoxyethyl 2,2-bis(sulfanyl)acetate

1-ethoxyethyl 2,2-bis(sulfanyl)acetate (PubChem CID 22183059) has the molecular formula C6H12O3S2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-ethoxyethyl 2,2-bis(sulfanyl)acetate.

Molecular Properties

Compound Name1-ethoxyethyl 2,2-bis(sulfanyl)acetate
PubChem CID22183059
Molecular FormulaC6H12O3S2
Molecular Weight196.29 g/mol
Exact Mass196.02
IUPAC Name1-ethoxyethyl 2,2-bis(sulfanyl)acetate
SMILESCCOC(C)OC(=O)C(S)S
InChIInChI=1S/C6H12O3S2/c1-3-8-4(2)9-5(7)6(10)11/h4,6,10-11H,3H2,1-2H3
InChIKeyPWZFZEIYLJSCIH-UHFFFAOYSA-N
XLogP1.10
TPSA35.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(1-ethoxyethoxy)ethyl carbamate
CID 175609517
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775
carbonic acid;1,1-diethoxyethane
CID 87827362
1-ethoxyethyl 2-ethoxyprop-2-enoate
CID 23499661
1-ethoxyethoxymethanedithioic acid
CID 86745249
bis(1-ethoxyethyl) decanedioate
CID 87368848
1-ethoxyethyl 2-pent-4-enylhept-6-enoate
CID 87574190
1,1-diethoxyethane
CID 7765
2-ethoxypropyl 2-sulfanylpropanoate
CID 91229316
1,1-diethoxyethane;sulfane
CID 87563963
1,1-diethoxyethane;stannane
CID 87529398
1-ethoxyethyl 2-diethoxyphosphorylacetate
CID 88781181

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 2,2-bis(sulfanyl)acetate?
The IUPAC name of 1-ethoxyethyl 2,2-bis(sulfanyl)acetate (CID 22183059) is 1-ethoxyethyl 2,2-bis(sulfanyl)acetate.
What is the SMILES notation for 1-ethoxyethyl 2,2-bis(sulfanyl)acetate?
The canonical SMILES for 1-ethoxyethyl 2,2-bis(sulfanyl)acetate is CCOC(C)OC(=O)C(S)S.
What is the InChIKey of 1-ethoxyethyl 2,2-bis(sulfanyl)acetate?
The InChIKey is PWZFZEIYLJSCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S2/c1-3-8-4(2)9-5(7)6(10)11/h4,6,10-11H,3H2,1-2H3.
What are the key properties of 1-ethoxyethyl 2,2-bis(sulfanyl)acetate?
1-ethoxyethyl 2,2-bis(sulfanyl)acetate has a molecular weight of 196.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 2,2-bis(sulfanyl)acetate is sourced from PubChem (CID 22183059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).