(3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione

C11H13NS — CID 15324830

IUPAC(3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione
SMILESC[C@@H]1C(=S)N(C)[C@@H]1c1ccccc1
InChIInChI=1S/C11H13NS/c1-8-10(12(2)11(8)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1
InChIKeyHYNBBXMGXFKVKP-WPRPVWTQSA-N
MW191.30 g/mol
LogP2.64
Rot. Bonds1

About (3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione

(3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione (PubChem CID 15324830) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is (3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione.

Molecular Properties

Compound Name(3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione
PubChem CID15324830
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name(3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione
SMILESC[C@@H]1C(=S)N(C)[C@@H]1c1ccccc1
InChIInChI=1S/C11H13NS/c1-8-10(12(2)11(8)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1
InChIKeyHYNBBXMGXFKVKP-WPRPVWTQSA-N
XLogP2.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene)azanide
CID 162358368
(3R,4S)-1-methyl-3,4-diphenylazetidin-2-one
CID 122372873
1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium
CID 162416394
(3R,4R)-3-fluoro-1-methyl-4-phenylazetidin-2-one
CID 14984605
1-methyl-2-phenylpyrrolidine-3-carboxylic acid
CID 71778186
(4S,5S)-1-methyl-4,5-diphenylimidazolidin-2-one
CID 11831915
(1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
CID 7321708
1,5-dimethyl-4-phenyl-3-propan-2-ylimidazolidin-2-one
CID 20685332
1-methyl-2-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 122360453
trans-(2S,3S)-1,4,7,10-tetramethyl-2,3-diphenyl-1,4,7,10-tetrazacyclododecane
CID 10667503
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R)-2-methyl-3-phenyloxirane
CID 12040001

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione?
The IUPAC name of (3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione (CID 15324830) is (3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione.
What is the SMILES notation for (3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione?
The canonical SMILES for (3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione is C[C@@H]1C(=S)N(C)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione?
The InChIKey is HYNBBXMGXFKVKP-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H13NS/c1-8-10(12(2)11(8)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1.
What are the key properties of (3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione?
(3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione has a molecular weight of 191.30 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione is sourced from PubChem (CID 15324830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).