2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone

C17H26N2OS2 — CID 97105216

IUPAC2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone
SMILESCN(C)C[C@H]1CSCCCN1C(=O)CSCc1ccccc1
InChIInChI=1S/C17H26N2OS2/c1-18(2)11-16-13-21-10-6-9-19(16)17(20)14-22-12-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3/t16-/m0/s1
InChIKeyRFSSFCRZALDXMP-INIZCTEOSA-N
MW338.54 g/mol
LogP2.82
Rot. Bonds6

About 2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone

2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone (PubChem CID 97105216) has the molecular formula C17H26N2OS2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone
PubChem CID97105216
Molecular FormulaC17H26N2OS2
Molecular Weight338.54 g/mol
Exact Mass338.15
IUPAC Name2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone
SMILESCN(C)C[C@H]1CSCCCN1C(=O)CSCc1ccccc1
InChIInChI=1S/C17H26N2OS2/c1-18(2)11-16-13-21-10-6-9-19(16)17(20)14-22-12-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3/t16-/m0/s1
InChIKeyRFSSFCRZALDXMP-INIZCTEOSA-N
XLogP2.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone (CID 97105216) is 2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone is CN(C)C[C@H]1CSCCCN1C(=O)CSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone?
The InChIKey is RFSSFCRZALDXMP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2OS2/c1-18(2)11-16-13-21-10-6-9-19(16)17(20)14-22-12-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone?
2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone has a molecular weight of 338.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 97105216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).