(2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine

C11H26N2S — CID 22689730

IUPAC(2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine
SMILESCCCN(CCC)C[C@@H](N)CCSC
InChIInChI=1S/C11H26N2S/c1-4-7-13(8-5-2)10-11(12)6-9-14-3/h11H,4-10,12H2,1-3H3/t11-/m0/s1
InChIKeyTYTUMLNFFLQEHS-NSHDSACASA-N
MW218.41 g/mol
LogP2.19
Rot. Bonds9

About (2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine

(2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine (PubChem CID 22689730) has the molecular formula C11H26N2S and a molecular weight of 218.41 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine
PubChem CID22689730
Molecular FormulaC11H26N2S
Molecular Weight218.41 g/mol
Exact Mass218.18
IUPAC Name(2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine
SMILESCCCN(CCC)C[C@@H](N)CCSC
InChIInChI=1S/C11H26N2S/c1-4-7-13(8-5-2)10-11(12)6-9-14-3/h11H,4-10,12H2,1-3H3/t11-/m0/s1
InChIKeyTYTUMLNFFLQEHS-NSHDSACASA-N
XLogP2.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine?
The IUPAC name of (2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine (CID 22689730) is (2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine.
What is the SMILES notation for (2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine?
The canonical SMILES for (2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine is CCCN(CCC)C[C@@H](N)CCSC.
What is the InChIKey of (2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine?
The InChIKey is TYTUMLNFFLQEHS-NSHDSACASA-N. The full InChI is InChI=1S/C11H26N2S/c1-4-7-13(8-5-2)10-11(12)6-9-14-3/h11H,4-10,12H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine?
(2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine has a molecular weight of 218.41 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine is sourced from PubChem (CID 22689730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).