N-(2-chloro-2-phenylethyl)thiane-2-carboxamide

C14H18ClNOS — CID 113271386

IUPACN-(2-chloro-2-phenylethyl)thiane-2-carboxamide
SMILESO=C(NCC(Cl)c1ccccc1)C1CCCCS1
InChIInChI=1S/C14H18ClNOS/c15-12(11-6-2-1-3-7-11)10-16-14(17)13-8-4-5-9-18-13/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)
InChIKeyYYHSRIJVWBGFBJ-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.37
Rot. Bonds4

About N-(2-chloro-2-phenylethyl)thiane-2-carboxamide

N-(2-chloro-2-phenylethyl)thiane-2-carboxamide (PubChem CID 113271386) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is N-(2-chloro-2-phenylethyl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-2-phenylethyl)thiane-2-carboxamide
PubChem CID113271386
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC NameN-(2-chloro-2-phenylethyl)thiane-2-carboxamide
SMILESO=C(NCC(Cl)c1ccccc1)C1CCCCS1
InChIInChI=1S/C14H18ClNOS/c15-12(11-6-2-1-3-7-11)10-16-14(17)13-8-4-5-9-18-13/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)
InChIKeyYYHSRIJVWBGFBJ-UHFFFAOYSA-N
XLogP3.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid
CID 104897044
N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide
CID 114298861
N-[2-(4-chlorophenyl)-2-hydroxyethyl]thiolane-2-carboxamide
CID 111477066
(2S)-2-phenyl-2-(thiolane-2-carbonylamino)acetic acid
CID 113265156
N-(2-chloro-2-phenylethyl)-3-cyclohexylpropanamide
CID 114296062
4-[(thiane-2-carbonylamino)methyl]benzoic acid
CID 80594668
N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide
CID 119529464
N-(2-chloro-2-phenylethyl)-2-(oxolan-2-yl)acetamide
CID 113271343
N-(4-chlorobutyl)thiane-2-carboxamide
CID 106845450
N-[(2S)-2-hydroxy-2-phenylethyl]cyclopentanecarboxamide
CID 93032915
N-(2-fluorophenyl)thiane-2-carboxamide
CID 110858566
2-methoxy-3-(thiolane-2-carbonylamino)propanoic acid
CID 106107998

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-phenylethyl)thiane-2-carboxamide?
The IUPAC name of N-(2-chloro-2-phenylethyl)thiane-2-carboxamide (CID 113271386) is N-(2-chloro-2-phenylethyl)thiane-2-carboxamide.
What is the SMILES notation for N-(2-chloro-2-phenylethyl)thiane-2-carboxamide?
The canonical SMILES for N-(2-chloro-2-phenylethyl)thiane-2-carboxamide is O=C(NCC(Cl)c1ccccc1)C1CCCCS1.
What is the InChIKey of N-(2-chloro-2-phenylethyl)thiane-2-carboxamide?
The InChIKey is YYHSRIJVWBGFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c15-12(11-6-2-1-3-7-11)10-16-14(17)13-8-4-5-9-18-13/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17).
What are the key properties of N-(2-chloro-2-phenylethyl)thiane-2-carboxamide?
N-(2-chloro-2-phenylethyl)thiane-2-carboxamide has a molecular weight of 283.82 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-phenylethyl)thiane-2-carboxamide is sourced from PubChem (CID 113271386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).