N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide

C11H18ClNO2S — CID 106300810

IUPACN-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide
SMILESO=C(NC1(CCl)CCOCC1)C1CCSC1
InChIInChI=1S/C11H18ClNO2S/c12-8-11(2-4-15-5-3-11)13-10(14)9-1-6-16-7-9/h9H,1-8H2,(H,13,14)
InChIKeySDOWMZHWOCEAMS-UHFFFAOYSA-N
MW263.79 g/mol
LogP1.64
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide

N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide (PubChem CID 106300810) has the molecular formula C11H18ClNO2S and a molecular weight of 263.79 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide
PubChem CID106300810
Molecular FormulaC11H18ClNO2S
Molecular Weight263.79 g/mol
Exact Mass263.07
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide
SMILESO=C(NC1(CCl)CCOCC1)C1CCSC1
InChIInChI=1S/C11H18ClNO2S/c12-8-11(2-4-15-5-3-11)13-10(14)9-1-6-16-7-9/h9H,1-8H2,(H,13,14)
InChIKeySDOWMZHWOCEAMS-UHFFFAOYSA-N
XLogP1.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.79
LogP ≤ 51.64
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-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide (CID 106300810) is N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide is O=C(NC1(CCl)CCOCC1)C1CCSC1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide?
The InChIKey is SDOWMZHWOCEAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2S/c12-8-11(2-4-15-5-3-11)13-10(14)9-1-6-16-7-9/h9H,1-8H2,(H,13,14).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide?
N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide has a molecular weight of 263.79 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide is sourced from PubChem (CID 106300810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).