4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine

C8H18N2S — CID 65384296

IUPAC4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine
SMILESC=CCNC(CN)CCSC
InChIInChI=1S/C8H18N2S/c1-3-5-10-8(7-9)4-6-11-2/h3,8,10H,1,4-7,9H2,2H3
InChIKeyJXKWBCJWGAMQRG-UHFFFAOYSA-N
MW174.31 g/mol
LogP0.84
Rot. Bonds7

About 4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine

4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine (PubChem CID 65384296) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine.

Molecular Properties

Compound Name4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine
PubChem CID65384296
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine
SMILESC=CCNC(CN)CCSC
InChIInChI=1S/C8H18N2S/c1-3-5-10-8(7-9)4-6-11-2/h3,8,10H,1,4-7,9H2,2H3
InChIKeyJXKWBCJWGAMQRG-UHFFFAOYSA-N
XLogP0.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine?
The IUPAC name of 4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine (CID 65384296) is 4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine.
What is the SMILES notation for 4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine?
The canonical SMILES for 4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine is C=CCNC(CN)CCSC.
What is the InChIKey of 4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine?
The InChIKey is JXKWBCJWGAMQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-3-5-10-8(7-9)4-6-11-2/h3,8,10H,1,4-7,9H2,2H3.
What are the key properties of 4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine?
4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine has a molecular weight of 174.31 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-N-prop-2-enylbutane-1,2-diamine is sourced from PubChem (CID 65384296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).