2-[(3S)-3-aminobutyl]thian-4-amine

C9H20N2S — CID 66594523

IUPAC2-[(3S)-3-aminobutyl]thian-4-amine
SMILESC[C@H](N)CCC1CC(N)CCS1
InChIInChI=1S/C9H20N2S/c1-7(10)2-3-9-6-8(11)4-5-12-9/h7-9H,2-6,10-11H2,1H3/t7-,8?,9?/m0/s1
InChIKeyKYXNGYINQFECCW-UEJVZZJDSA-N
MW188.34 g/mol
LogP1.34
Rot. Bonds3

About 2-[(3S)-3-aminobutyl]thian-4-amine

2-[(3S)-3-aminobutyl]thian-4-amine (PubChem CID 66594523) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 2-[(3S)-3-aminobutyl]thian-4-amine.

Molecular Properties

Compound Name2-[(3S)-3-aminobutyl]thian-4-amine
PubChem CID66594523
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name2-[(3S)-3-aminobutyl]thian-4-amine
SMILESC[C@H](N)CCC1CC(N)CCS1
InChIInChI=1S/C9H20N2S/c1-7(10)2-3-9-6-8(11)4-5-12-9/h7-9H,2-6,10-11H2,1H3/t7-,8?,9?/m0/s1
InChIKeyKYXNGYINQFECCW-UEJVZZJDSA-N
XLogP1.34
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminobutyl]thian-4-amine?
The IUPAC name of 2-[(3S)-3-aminobutyl]thian-4-amine (CID 66594523) is 2-[(3S)-3-aminobutyl]thian-4-amine.
What is the SMILES notation for 2-[(3S)-3-aminobutyl]thian-4-amine?
The canonical SMILES for 2-[(3S)-3-aminobutyl]thian-4-amine is C[C@H](N)CCC1CC(N)CCS1.
What is the InChIKey of 2-[(3S)-3-aminobutyl]thian-4-amine?
The InChIKey is KYXNGYINQFECCW-UEJVZZJDSA-N. The full InChI is InChI=1S/C9H20N2S/c1-7(10)2-3-9-6-8(11)4-5-12-9/h7-9H,2-6,10-11H2,1H3/t7-,8?,9?/m0/s1.
What are the key properties of 2-[(3S)-3-aminobutyl]thian-4-amine?
2-[(3S)-3-aminobutyl]thian-4-amine has a molecular weight of 188.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminobutyl]thian-4-amine is sourced from PubChem (CID 66594523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).