2-methylsulfanylethanethiol

C3H8S2 — CID 525458

IUPAC2-methylsulfanylethanethiol
SMILESCSCCS
InChIInChI=1S/C3H8S2/c1-5-3-2-4/h4H,2-3H2,1H3
InChIKeySJJZGKUOHPJHDH-UHFFFAOYSA-N
MW108.23 g/mol
LogP1.28
Rot. Bonds2

About 2-methylsulfanylethanethiol

2-methylsulfanylethanethiol (PubChem CID 525458) has the molecular formula C3H8S2 and a molecular weight of 108.23 g/mol. Its IUPAC name is 2-methylsulfanylethanethiol.

Molecular Properties

Compound Name2-methylsulfanylethanethiol
PubChem CID525458
Molecular FormulaC3H8S2
Molecular Weight108.23 g/mol
Exact Mass108.01
IUPAC Name2-methylsulfanylethanethiol
SMILESCSCCS
InChIInChI=1S/C3H8S2/c1-5-3-2-4/h4H,2-3H2,1H3
InChIKeySJJZGKUOHPJHDH-UHFFFAOYSA-N
XLogP1.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethanethiol?
The IUPAC name of 2-methylsulfanylethanethiol (CID 525458) is 2-methylsulfanylethanethiol.
What is the SMILES notation for 2-methylsulfanylethanethiol?
The canonical SMILES for 2-methylsulfanylethanethiol is CSCCS.
What is the InChIKey of 2-methylsulfanylethanethiol?
The InChIKey is SJJZGKUOHPJHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8S2/c1-5-3-2-4/h4H,2-3H2,1H3.
What are the key properties of 2-methylsulfanylethanethiol?
2-methylsulfanylethanethiol has a molecular weight of 108.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethanethiol is sourced from PubChem (CID 525458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).