3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one

C9H17NOS2 — CID 139026850

IUPAC3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one
SMILESCSCCC(=O)N1CCCSCC1
InChIInChI=1S/C9H17NOS2/c1-12-7-3-9(11)10-4-2-6-13-8-5-10/h2-8H2,1H3
InChIKeyQQIDSGRJDOPPOT-UHFFFAOYSA-N
MW219.37 g/mol
LogP1.71
Rot. Bonds3

About 3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one

3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one (PubChem CID 139026850) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one
PubChem CID139026850
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one
SMILESCSCCC(=O)N1CCCSCC1
InChIInChI=1S/C9H17NOS2/c1-12-7-3-9(11)10-4-2-6-13-8-5-10/h2-8H2,1H3
InChIKeyQQIDSGRJDOPPOT-UHFFFAOYSA-N
XLogP1.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one (CID 139026850) is 3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one is CSCCC(=O)N1CCCSCC1.
What is the InChIKey of 3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is QQIDSGRJDOPPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-12-7-3-9(11)10-4-2-6-13-8-5-10/h2-8H2,1H3.
What are the key properties of 3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one?
3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 219.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 139026850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).