2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate

C7H14O2S2 — CID 57167978

IUPAC2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate
SMILESCC(C)(C)COC(=O)C(S)S
InChIInChI=1S/C7H14O2S2/c1-7(2,3)4-9-5(8)6(10)11/h6,10-11H,4H2,1-3H3
InChIKeyHNHYBSPNTCHPSC-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.76
Rot. Bonds2

About 2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate

2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate (PubChem CID 57167978) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate
PubChem CID57167978
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate
SMILESCC(C)(C)COC(=O)C(S)S
InChIInChI=1S/C7H14O2S2/c1-7(2,3)4-9-5(8)6(10)11/h6,10-11H,4H2,1-3H3
InChIKeyHNHYBSPNTCHPSC-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,2-dimethylpropyl (2R)-2-aminopropanoate
CID 86662579
2,2-dimethylpropyl 2,2-dichloroacetate
CID 545775
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
bis(2,2-dimethylpropyl) 2,3-di(propan-2-yl)butanedioate
CID 22241836
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775
2,2-dimethylpropyl acetate
CID 13552
bis(2,2-dimethylpropyl) 2,3-dipropylbutanedioate
CID 141062839
2,2-dimethylpropyl carboniodidate
CID 71320370
2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol
CID 174423450
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate?
The IUPAC name of 2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate (CID 57167978) is 2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate.
What is the SMILES notation for 2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate?
The canonical SMILES for 2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate is CC(C)(C)COC(=O)C(S)S.
What is the InChIKey of 2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate?
The InChIKey is HNHYBSPNTCHPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-7(2,3)4-9-5(8)6(10)11/h6,10-11H,4H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate?
2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate has a molecular weight of 194.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate is sourced from PubChem (CID 57167978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).