ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate

C11H15NOS2 — CID 57052273

IUPACethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate
SMILESCCSC(=S)Nc1ccc(CCO)cc1
InChIInChI=1S/C11H15NOS2/c1-2-15-11(14)12-10-5-3-9(4-6-10)7-8-13/h3-6,13H,2,7-8H2,1H3,(H,12,14)
InChIKeyKHAFMBRDNKQHOU-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.67
Rot. Bonds4

About ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate

ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate (PubChem CID 57052273) has the molecular formula C11H15NOS2 and a molecular weight of 241.38 g/mol. Its IUPAC name is ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate.

Molecular Properties

Compound Nameethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate
PubChem CID57052273
Molecular FormulaC11H15NOS2
Molecular Weight241.38 g/mol
Exact Mass241.06
IUPAC Nameethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate
SMILESCCSC(=S)Nc1ccc(CCO)cc1
InChIInChI=1S/C11H15NOS2/c1-2-15-11(14)12-10-5-3-9(4-6-10)7-8-13/h3-6,13H,2,7-8H2,1H3,(H,12,14)
InChIKeyKHAFMBRDNKQHOU-UHFFFAOYSA-N
XLogP2.67
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate?
The IUPAC name of ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate (CID 57052273) is ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate.
What is the SMILES notation for ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate?
The canonical SMILES for ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate is CCSC(=S)Nc1ccc(CCO)cc1.
What is the InChIKey of ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate?
The InChIKey is KHAFMBRDNKQHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS2/c1-2-15-11(14)12-10-5-3-9(4-6-10)7-8-13/h3-6,13H,2,7-8H2,1H3,(H,12,14).
What are the key properties of ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate?
ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate has a molecular weight of 241.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate is sourced from PubChem (CID 57052273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).