(3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole

C13H15NS2 — CID 12699792

IUPAC(3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESc1ccc(SC2=N[C@H]3CCCC[C@H]3S2)cc1
InChIInChI=1S/C13H15NS2/c1-2-6-10(7-3-1)15-13-14-11-8-4-5-9-12(11)16-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeyZXRMZYUECFADSG-NWDGAFQWSA-N
MW249.40 g/mol
LogP4.19
Rot. Bonds1

About (3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole

(3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (PubChem CID 12699792) has the molecular formula C13H15NS2 and a molecular weight of 249.40 g/mol. Its IUPAC name is (3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name(3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
PubChem CID12699792
Molecular FormulaC13H15NS2
Molecular Weight249.40 g/mol
Exact Mass249.06
IUPAC Name(3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESc1ccc(SC2=N[C@H]3CCCC[C@H]3S2)cc1
InChIInChI=1S/C13H15NS2/c1-2-6-10(7-3-1)15-13-14-11-8-4-5-9-12(11)16-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeyZXRMZYUECFADSG-NWDGAFQWSA-N
XLogP4.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)sulfanyl-5,6-dihydro-4H-1,3-thiazine
CID 22016853
phenyl N-cyclohexylmethanimidothioate
CID 12645881
N-cyclohexyl-1,1-bis(phenylsulfanyl)methanimine
CID 16103377
N-butyl-1,1-bis(phenylsulfanyl)methanimine
CID 16103390
N-cyclohexyl-1-phenylsulfanylmethanimidoyl chloride
CID 134917427
2-(4-iodophenyl)sulfanyl-5,6-dihydro-4H-1,3-thiazine
CID 22016856
2-(Phenylsulfanyl)-4,5-dihydro-1,3-thiazole
CID 22016883
2-phenylsulfanyl-5,6-dihydro-4H-1,3-thiazine
CID 22016900
(2-Azidocyclohexyl)sulfanylbenzene
CID 85737154
dichloro-(5,6-dihydro-4H-1,3-thiazin-2-yl)-phenyl-lambda4-sulfane
CID 88799494
((trans-2-Azidocyclohexyl)sulfanyl)benzene
CID 131724409
butyl N-cyclohexyl-3-phenylsulfanylprop-2-enimidothioate
CID 140097023

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The IUPAC name of (3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (CID 12699792) is (3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.
What is the SMILES notation for (3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The canonical SMILES for (3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is c1ccc(SC2=N[C@H]3CCCC[C@H]3S2)cc1.
What is the InChIKey of (3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The InChIKey is ZXRMZYUECFADSG-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NS2/c1-2-6-10(7-3-1)15-13-14-11-8-4-5-9-12(11)16-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1.
What are the key properties of (3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
(3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole has a molecular weight of 249.40 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 12699792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).