(1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine

C9H19NS2 — CID 130731467

IUPAC(1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)C1SCCCS1
InChIInChI=1S/C9H19NS2/c1-7(2)6-8(10)9-11-4-3-5-12-9/h7-9H,3-6,10H2,1-2H3/t8-/m0/s1
InChIKeyXMIKHGAHPHVOFF-QMMMGPOBSA-N
MW205.39 g/mol
LogP2.56
Rot. Bonds3

About (1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine

(1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine (PubChem CID 130731467) has the molecular formula C9H19NS2 and a molecular weight of 205.39 g/mol. Its IUPAC name is (1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine
PubChem CID130731467
Molecular FormulaC9H19NS2
Molecular Weight205.39 g/mol
Exact Mass205.10
IUPAC Name(1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)C1SCCCS1
InChIInChI=1S/C9H19NS2/c1-7(2)6-8(10)9-11-4-3-5-12-9/h7-9H,3-6,10H2,1-2H3/t8-/m0/s1
InChIKeyXMIKHGAHPHVOFF-QMMMGPOBSA-N
XLogP2.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-(thiolan-2-yl)pentan-1-amine
CID 80622583
1-(1,3-dithiolan-2-yl)-3-methylbutan-1-ol
CID 15535047
5-methyl-1-(thiolan-2-yl)hexan-1-amine
CID 83160752
3-methyl-1-(thiolan-3-yl)butan-1-amine
CID 105083374
(3S)-3-(1,3-dithian-2-yl)butan-1-ol
CID 641992
1-(azetidin-3-yl)-3-methylbutan-1-amine
CID 116935262
2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane
CID 11131666
4-(1,3-dithian-2-yl)-3-methylpentan-1-ol
CID 577073
bis(1,3-dithian-2-yl)methanol
CID 15195213
1-(2-ethylcyclohexyl)-3-methylbutan-1-amine
CID 63863455
3-methyl-1-(oxan-3-yl)butan-1-amine
CID 65331695
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine
CID 105083065

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine (CID 130731467) is (1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine is CC(C)C[C@H](N)C1SCCCS1.
What is the InChIKey of (1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine?
The InChIKey is XMIKHGAHPHVOFF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NS2/c1-7(2)6-8(10)9-11-4-3-5-12-9/h7-9H,3-6,10H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine?
(1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine has a molecular weight of 205.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 130731467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).