(5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one

C18H27NOS — CID 24793508

IUPAC(5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one
SMILESCc1ccc(SC[C@H](C)CN2CC[C@H](C)CCC2=O)cc1
InChIInChI=1S/C18H27NOS/c1-14-4-7-17(8-5-14)21-13-16(3)12-19-11-10-15(2)6-9-18(19)20/h4-5,7-8,15-16H,6,9-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyKKDVCBTUGFTZBC-HZPDHXFCSA-N
MW305.49 g/mol
LogP4.37
Rot. Bonds5

About (5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one

(5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one (PubChem CID 24793508) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is (5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one
PubChem CID24793508
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name(5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one
SMILESCc1ccc(SC[C@H](C)CN2CC[C@H](C)CCC2=O)cc1
InChIInChI=1S/C18H27NOS/c1-14-4-7-17(8-5-14)21-13-16(3)12-19-11-10-15(2)6-9-18(19)20/h4-5,7-8,15-16H,6,9-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyKKDVCBTUGFTZBC-HZPDHXFCSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one (CID 24793508) is (5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one is Cc1ccc(SC[C@H](C)CN2CC[C@H](C)CCC2=O)cc1.
What is the InChIKey of (5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one?
The InChIKey is KKDVCBTUGFTZBC-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27NOS/c1-14-4-7-17(8-5-14)21-13-16(3)12-19-11-10-15(2)6-9-18(19)20/h4-5,7-8,15-16H,6,9-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one?
(5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one has a molecular weight of 305.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one is sourced from PubChem (CID 24793508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).