3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide

C14H19NOS2 — CID 107032830

IUPAC3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide
SMILESO=C(NCC1CCCS1)C(S)Cc1ccccc1
InChIInChI=1S/C14H19NOS2/c16-14(15-10-12-7-4-8-18-12)13(17)9-11-5-2-1-3-6-11/h1-3,5-6,12-13,17H,4,7-10H2,(H,15,16)
InChIKeyWNRPYXRMLZSCBN-UHFFFAOYSA-N
MW281.45 g/mol
LogP2.54
Rot. Bonds5

About 3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide

3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide (PubChem CID 107032830) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide
PubChem CID107032830
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide
SMILESO=C(NCC1CCCS1)C(S)Cc1ccccc1
InChIInChI=1S/C14H19NOS2/c16-14(15-10-12-7-4-8-18-12)13(17)9-11-5-2-1-3-6-11/h1-3,5-6,12-13,17H,4,7-10H2,(H,15,16)
InChIKeyWNRPYXRMLZSCBN-UHFFFAOYSA-N
XLogP2.54
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107019674
3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 80584267
(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide
CID 104984623
N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107032922
2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81311171
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide
CID 103797022
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119326352
3-phenyl-2-sulfanyl-N-thiophen-3-ylpropanamide
CID 107031808
(2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide
CID 80583421
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide
CID 107034274
N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107032562
N-(3-hydroxypropyl)-3-phenyl-2-sulfanylpropanamide
CID 107028408

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide?
The IUPAC name of 3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide (CID 107032830) is 3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide is O=C(NCC1CCCS1)C(S)Cc1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide?
The InChIKey is WNRPYXRMLZSCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS2/c16-14(15-10-12-7-4-8-18-12)13(17)9-11-5-2-1-3-6-11/h1-3,5-6,12-13,17H,4,7-10H2,(H,15,16).
What are the key properties of 3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide?
3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide has a molecular weight of 281.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide is sourced from PubChem (CID 107032830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).