2,2-bis(methylsulfanyl)ethanol

C4H10OS2 — CID 14729212

IUPAC2,2-bis(methylsulfanyl)ethanol
SMILESCSC(CO)SC
InChIInChI=1S/C4H10OS2/c1-6-4(3-5)7-2/h4-5H,3H2,1-2H3
InChIKeyMTQYOFAUGMSUHH-UHFFFAOYSA-N
MW138.26 g/mol
LogP1.03
Rot. Bonds3

About 2,2-bis(methylsulfanyl)ethanol

2,2-bis(methylsulfanyl)ethanol (PubChem CID 14729212) has the molecular formula C4H10OS2 and a molecular weight of 138.26 g/mol. Its IUPAC name is 2,2-bis(methylsulfanyl)ethanol.

Molecular Properties

Compound Name2,2-bis(methylsulfanyl)ethanol
PubChem CID14729212
Molecular FormulaC4H10OS2
Molecular Weight138.26 g/mol
Exact Mass138.02
IUPAC Name2,2-bis(methylsulfanyl)ethanol
SMILESCSC(CO)SC
InChIInChI=1S/C4H10OS2/c1-6-4(3-5)7-2/h4-5H,3H2,1-2H3
InChIKeyMTQYOFAUGMSUHH-UHFFFAOYSA-N
XLogP1.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-bis(methylsulfanyl)ethanol?
The IUPAC name of 2,2-bis(methylsulfanyl)ethanol (CID 14729212) is 2,2-bis(methylsulfanyl)ethanol.
What is the SMILES notation for 2,2-bis(methylsulfanyl)ethanol?
The canonical SMILES for 2,2-bis(methylsulfanyl)ethanol is CSC(CO)SC.
What is the InChIKey of 2,2-bis(methylsulfanyl)ethanol?
The InChIKey is MTQYOFAUGMSUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10OS2/c1-6-4(3-5)7-2/h4-5H,3H2,1-2H3.
What are the key properties of 2,2-bis(methylsulfanyl)ethanol?
2,2-bis(methylsulfanyl)ethanol has a molecular weight of 138.26 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methylsulfanyl)ethanol is sourced from PubChem (CID 14729212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).