N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide

C10H18ClNO2S — CID 114298861

IUPACN-(2-chloro-3-methoxypropyl)thiane-2-carboxamide
SMILESCOCC(Cl)CNC(=O)C1CCCCS1
InChIInChI=1S/C10H18ClNO2S/c1-14-7-8(11)6-12-10(13)9-4-2-3-5-15-9/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyHJWSFVLMIKQHTR-UHFFFAOYSA-N
MW251.78 g/mol
LogP1.64
Rot. Bonds5

About N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide

N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide (PubChem CID 114298861) has the molecular formula C10H18ClNO2S and a molecular weight of 251.78 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)thiane-2-carboxamide
PubChem CID114298861
Molecular FormulaC10H18ClNO2S
Molecular Weight251.78 g/mol
Exact Mass251.07
IUPAC NameN-(2-chloro-3-methoxypropyl)thiane-2-carboxamide
SMILESCOCC(Cl)CNC(=O)C1CCCCS1
InChIInChI=1S/C10H18ClNO2S/c1-14-7-8(11)6-12-10(13)9-4-2-3-5-15-9/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyHJWSFVLMIKQHTR-UHFFFAOYSA-N
XLogP1.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
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-(2-chloro-3-methoxypropyl)thiane-2-carboxamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide (CID 114298861) is N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide is COCC(Cl)CNC(=O)C1CCCCS1.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide?
The InChIKey is HJWSFVLMIKQHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2S/c1-14-7-8(11)6-12-10(13)9-4-2-3-5-15-9/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide?
N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide has a molecular weight of 251.78 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide is sourced from PubChem (CID 114298861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).