(3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine

C15H22ClNO2S2 — CID 97064479

IUPAC(3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine
SMILESCS(=O)(=O)CCCCN1CCSC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S2/c1-21(18,19)11-3-2-8-17-9-10-20-12-15(17)13-4-6-14(16)7-5-13/h4-7,15H,2-3,8-12H2,1H3/t15-/m1/s1
InChIKeyWAGORZFFWBPCEC-OAHLLOKOSA-N
MW347.93 g/mol
LogP3.25
Rot. Bonds6

About (3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine

(3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine (PubChem CID 97064479) has the molecular formula C15H22ClNO2S2 and a molecular weight of 347.93 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine
PubChem CID97064479
Molecular FormulaC15H22ClNO2S2
Molecular Weight347.93 g/mol
Exact Mass347.08
IUPAC Name(3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine
SMILESCS(=O)(=O)CCCCN1CCSC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S2/c1-21(18,19)11-3-2-8-17-9-10-20-12-15(17)13-4-6-14(16)7-5-13/h4-7,15H,2-3,8-12H2,1H3/t15-/m1/s1
InChIKeyWAGORZFFWBPCEC-OAHLLOKOSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.93
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine?
The IUPAC name of (3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine (CID 97064479) is (3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine is CS(=O)(=O)CCCCN1CCSC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine?
The InChIKey is WAGORZFFWBPCEC-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H22ClNO2S2/c1-21(18,19)11-3-2-8-17-9-10-20-12-15(17)13-4-6-14(16)7-5-13/h4-7,15H,2-3,8-12H2,1H3/t15-/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine?
(3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine has a molecular weight of 347.93 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine is sourced from PubChem (CID 97064479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).