N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide

C12H22ClNO3S — CID 114153050

IUPACN-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
SMILESCCC(C)(CCCl)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H22ClNO3S/c1-3-12(2,7-8-13)14-11(15)10-6-4-5-9-18(10,16)17/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyDOAXQKSQXXBWHK-UHFFFAOYSA-N
MW295.83 g/mol
LogP1.87
Rot. Bonds5

About N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide

N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide (PubChem CID 114153050) has the molecular formula C12H22ClNO3S and a molecular weight of 295.83 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
PubChem CID114153050
Molecular FormulaC12H22ClNO3S
Molecular Weight295.83 g/mol
Exact Mass295.10
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
SMILESCCC(C)(CCCl)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H22ClNO3S/c1-3-12(2,7-8-13)14-11(15)10-6-4-5-9-18(10,16)17/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyDOAXQKSQXXBWHK-UHFFFAOYSA-N
XLogP1.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide (CID 114153050) is N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide is CCC(C)(CCCl)NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is DOAXQKSQXXBWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO3S/c1-3-12(2,7-8-13)14-11(15)10-6-4-5-9-18(10,16)17/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide?
N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 295.83 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 114153050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).