S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate

C10H16OS3 — CID 59476865

IUPACS-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate
SMILESC=CC(=O)SC1(CSC)CCCCS1
InChIInChI=1S/C10H16OS3/c1-3-9(11)14-10(8-12-2)6-4-5-7-13-10/h3H,1,4-8H2,2H3
InChIKeyOKXOMDDUIPWJTI-UHFFFAOYSA-N
MW248.44 g/mol
LogP3.41
Rot. Bonds4

About S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate

S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate (PubChem CID 59476865) has the molecular formula C10H16OS3 and a molecular weight of 248.44 g/mol. Its IUPAC name is S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate
PubChem CID59476865
Molecular FormulaC10H16OS3
Molecular Weight248.44 g/mol
Exact Mass248.04
IUPAC NameS-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate
SMILESC=CC(=O)SC1(CSC)CCCCS1
InChIInChI=1S/C10H16OS3/c1-3-9(11)14-10(8-12-2)6-4-5-7-13-10/h3H,1,4-8H2,2H3
InChIKeyOKXOMDDUIPWJTI-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate?
The IUPAC name of S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate (CID 59476865) is S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate.
What is the SMILES notation for S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate?
The canonical SMILES for S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate is C=CC(=O)SC1(CSC)CCCCS1.
What is the InChIKey of S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate?
The InChIKey is OKXOMDDUIPWJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS3/c1-3-9(11)14-10(8-12-2)6-4-5-7-13-10/h3H,1,4-8H2,2H3.
What are the key properties of S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate?
S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate has a molecular weight of 248.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate is sourced from PubChem (CID 59476865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).