2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate

C9H19NOS2 — CID 53251848

IUPAC2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate
SMILESCC(C)N(C(=S)SCCO)C(C)C
InChIInChI=1S/C9H19NOS2/c1-7(2)10(8(3)4)9(12)13-6-5-11/h7-8,11H,5-6H2,1-4H3
InChIKeyUNJJIWNZMFWXAR-UHFFFAOYSA-N
MW221.39 g/mol
LogP2.12
Rot. Bonds4

About 2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate

2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate (PubChem CID 53251848) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is 2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate.

Molecular Properties

Compound Name2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate
PubChem CID53251848
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC Name2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate
SMILESCC(C)N(C(=S)SCCO)C(C)C
InChIInChI=1S/C9H19NOS2/c1-7(2)10(8(3)4)9(12)13-6-5-11/h7-8,11H,5-6H2,1-4H3
InChIKeyUNJJIWNZMFWXAR-UHFFFAOYSA-N
XLogP2.12
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
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 2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate?
The IUPAC name of 2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate (CID 53251848) is 2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate.
What is the SMILES notation for 2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate?
The canonical SMILES for 2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate is CC(C)N(C(=S)SCCO)C(C)C.
What is the InChIKey of 2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate?
The InChIKey is UNJJIWNZMFWXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-7(2)10(8(3)4)9(12)13-6-5-11/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate?
2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate has a molecular weight of 221.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N,N-di(propan-2-yl)carbamodithioate is sourced from PubChem (CID 53251848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).