S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate

C10H17Cl2NOS — CID 56627222

IUPACS-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate
SMILESCC(Cl)=C(Cl)SC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C10H17Cl2NOS/c1-6(2)13(7(3)4)10(14)15-9(12)8(5)11/h6-7H,1-5H3
InChIKeyLBFOEEAEYPCUQQ-UHFFFAOYSA-N
MW270.23 g/mol
LogP4.62
Rot. Bonds3

About S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate

S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate (PubChem CID 56627222) has the molecular formula C10H17Cl2NOS and a molecular weight of 270.23 g/mol. Its IUPAC name is S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound NameS-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate
PubChem CID56627222
Molecular FormulaC10H17Cl2NOS
Molecular Weight270.23 g/mol
Exact Mass269.04
IUPAC NameS-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate
SMILESCC(Cl)=C(Cl)SC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C10H17Cl2NOS/c1-6(2)13(7(3)4)10(14)15-9(12)8(5)11/h6-7H,1-5H3
InChIKeyLBFOEEAEYPCUQQ-UHFFFAOYSA-N
XLogP4.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate (CID 56627222) is S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate is CC(Cl)=C(Cl)SC(=O)N(C(C)C)C(C)C.
What is the InChIKey of S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate?
The InChIKey is LBFOEEAEYPCUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2NOS/c1-6(2)13(7(3)4)10(14)15-9(12)8(5)11/h6-7H,1-5H3.
What are the key properties of S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate?
S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate has a molecular weight of 270.23 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 56627222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).