(3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine

C15H22ClNO2S — CID 164639299

IUPAC(3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine
SMILESCC(C)(CN[C@H]1CCCS(=O)(=O)C1)c1ccccc1Cl
InChIInChI=1S/C15H22ClNO2S/c1-15(2,13-7-3-4-8-14(13)16)11-17-12-6-5-9-20(18,19)10-12/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3/t12-/m0/s1
InChIKeyNVKQMIQDMXSNDU-LBPRGKRZSA-N
MW315.87 g/mol
LogP2.78
Rot. Bonds4

About (3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine

(3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine (PubChem CID 164639299) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is (3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine
PubChem CID164639299
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name(3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine
SMILESCC(C)(CN[C@H]1CCCS(=O)(=O)C1)c1ccccc1Cl
InChIInChI=1S/C15H22ClNO2S/c1-15(2,13-7-3-4-8-14(13)16)11-17-12-6-5-9-20(18,19)10-12/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3/t12-/m0/s1
InChIKeyNVKQMIQDMXSNDU-LBPRGKRZSA-N
XLogP2.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
The IUPAC name of (3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine (CID 164639299) is (3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for (3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
The canonical SMILES for (3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine is CC(C)(CN[C@H]1CCCS(=O)(=O)C1)c1ccccc1Cl.
What is the InChIKey of (3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
The InChIKey is NVKQMIQDMXSNDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-15(2,13-7-3-4-8-14(13)16)11-17-12-6-5-9-20(18,19)10-12/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
(3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine has a molecular weight of 315.87 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 164639299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).