2-methyl-1-oxothian-3-amine

C6H13NOS — CID 59657822

IUPAC2-methyl-1-oxothian-3-amine
SMILESCC1C(N)CCCS1=O
InChIInChI=1S/C6H13NOS/c1-5-6(7)3-2-4-9(5)8/h5-6H,2-4,7H2,1H3
InChIKeyBSCOIIXJHNSXMV-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.24
Rot. Bonds

About 2-methyl-1-oxothian-3-amine

2-methyl-1-oxothian-3-amine (PubChem CID 59657822) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 2-methyl-1-oxothian-3-amine.

Molecular Properties

Compound Name2-methyl-1-oxothian-3-amine
PubChem CID59657822
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name2-methyl-1-oxothian-3-amine
SMILESCC1C(N)CCCS1=O
InChIInChI=1S/C6H13NOS/c1-5-6(7)3-2-4-9(5)8/h5-6H,2-4,7H2,1H3
InChIKeyBSCOIIXJHNSXMV-UHFFFAOYSA-N
XLogP0.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxothian-3-amine?
The IUPAC name of 2-methyl-1-oxothian-3-amine (CID 59657822) is 2-methyl-1-oxothian-3-amine.
What is the SMILES notation for 2-methyl-1-oxothian-3-amine?
The canonical SMILES for 2-methyl-1-oxothian-3-amine is CC1C(N)CCCS1=O.
What is the InChIKey of 2-methyl-1-oxothian-3-amine?
The InChIKey is BSCOIIXJHNSXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-5-6(7)3-2-4-9(5)8/h5-6H,2-4,7H2,1H3.
What are the key properties of 2-methyl-1-oxothian-3-amine?
2-methyl-1-oxothian-3-amine has a molecular weight of 147.24 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxothian-3-amine is sourced from PubChem (CID 59657822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).