3-methylthian-4-one;N-propan-2-ylpropan-2-amine

C12H25NOS — CID 160720996

IUPAC3-methylthian-4-one;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.CC1CSCCC1=O
InChIInChI=1S/C6H15N.C6H10OS/c1-5(2)7-6(3)4;1-5-4-8-3-2-6(5)7/h5-7H,1-4H3;5H,2-4H2,1H3
InChIKeyRTCFVFWBWNPXII-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.72
Rot. Bonds2

About 3-methylthian-4-one;N-propan-2-ylpropan-2-amine

3-methylthian-4-one;N-propan-2-ylpropan-2-amine (PubChem CID 160720996) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-methylthian-4-one;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name3-methylthian-4-one;N-propan-2-ylpropan-2-amine
PubChem CID160720996
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-methylthian-4-one;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.CC1CSCCC1=O
InChIInChI=1S/C6H15N.C6H10OS/c1-5(2)7-6(3)4;1-5-4-8-3-2-6(5)7/h5-7H,1-4H3;5H,2-4H2,1H3
InChIKeyRTCFVFWBWNPXII-UHFFFAOYSA-N
XLogP2.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one
CID 132558128
(3S)-3-[(1S)-1-hydroxypropyl]thian-4-one
CID 101351767
(2S)-2-propan-2-ylthiolan-3-one
CID 22859542
3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one
CID 84766736
CID 87569665
CID 87569665
5-tert-butyl-2-methylcycloheptan-1-one
CID 73120802
(3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one
CID 101382556
3-methylcyclohexan-1-one;2-methylcyclopentan-1-one
CID 69228186
5-methyl-1-(2-methylpropyl)azepan-4-one
CID 174742016
5-hydroxy-2-methylcycloheptan-1-one
CID 20517423
2-methylcyclohexan-1-one;methyl formate
CID 174899830
ethyl formate;2-methylcyclohexan-1-one
CID 174850606

Frequently Asked Questions

What is the IUPAC name of 3-methylthian-4-one;N-propan-2-ylpropan-2-amine?
The IUPAC name of 3-methylthian-4-one;N-propan-2-ylpropan-2-amine (CID 160720996) is 3-methylthian-4-one;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 3-methylthian-4-one;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 3-methylthian-4-one;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.CC1CSCCC1=O.
What is the InChIKey of 3-methylthian-4-one;N-propan-2-ylpropan-2-amine?
The InChIKey is RTCFVFWBWNPXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C6H10OS/c1-5(2)7-6(3)4;1-5-4-8-3-2-6(5)7/h5-7H,1-4H3;5H,2-4H2,1H3.
What are the key properties of 3-methylthian-4-one;N-propan-2-ylpropan-2-amine?
3-methylthian-4-one;N-propan-2-ylpropan-2-amine has a molecular weight of 231.40 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylthian-4-one;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 160720996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).