N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine

C9H19NO2S — CID 58786920

IUPACN-[(1,1-dioxothian-4-yl)methyl]propan-2-amine
SMILESCC(C)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO2S/c1-8(2)10-7-9-3-5-13(11,12)6-4-9/h8-10H,3-7H2,1-2H3
InChIKeyKVCIGMUWTBRSMC-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.81
Rot. Bonds3

About N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine

N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine (PubChem CID 58786920) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]propan-2-amine
PubChem CID58786920
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]propan-2-amine
SMILESCC(C)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO2S/c1-8(2)10-7-9-3-5-13(11,12)6-4-9/h8-10H,3-7H2,1-2H3
InChIKeyKVCIGMUWTBRSMC-UHFFFAOYSA-N
XLogP0.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine (CID 58786920) is N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine is CC(C)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine?
The InChIKey is KVCIGMUWTBRSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(2)10-7-9-3-5-13(11,12)6-4-9/h8-10H,3-7H2,1-2H3.
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine?
N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine has a molecular weight of 205.32 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 58786920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).