3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine

C8H17NS — CID 58684732

IUPAC3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine
SMILESC/C=C(\C)CSCCCN
InChIInChI=1S/C8H17NS/c1-3-8(2)7-10-6-4-5-9/h3H,4-7,9H2,1-2H3/b8-3+
InChIKeyQRCIMCCSWDUCLR-FPYGCLRLSA-N
MW159.30 g/mol
LogP2.03
Rot. Bonds5

About 3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine

3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine (PubChem CID 58684732) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine
PubChem CID58684732
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine
SMILESC/C=C(\C)CSCCCN
InChIInChI=1S/C8H17NS/c1-3-8(2)7-10-6-4-5-9/h3H,4-7,9H2,1-2H3/b8-3+
InChIKeyQRCIMCCSWDUCLR-FPYGCLRLSA-N
XLogP2.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-methylpent-3-en-2-yl]sulfanylethanamine
CID 176430969
2-(2-Methylprop-2-enylsulfanyl)ethanamine
CID 24692043
2-(3-Methylbut-2-enylsulfanyl)ethanamine
CID 24700698
2-(3-Methylbut-2-enylsulfanyl)propan-1-amine
CID 58683996
2-[(4-Methylpent-3-en-1-yl)sulfanyl]ethan-1-amine
CID 58684050
3-(4-Methylpent-3-enylsulfanyl)propan-1-amine
CID 58684137
2-[(E)-2-methylbut-2-enyl]sulfanylethanamine
CID 58684213
2-(2,3-Dimethylbut-2-enylsulfanyl)ethanamine
CID 58684281
1-(3-Methylbut-2-enylsulfanyl)propan-2-amine
CID 58684289
3-[(E)-2-methylbut-2-enyl]sulfinylpropan-1-amine
CID 58684305
3-(3-Methylbut-2-enylsulfanyl)propan-1-amine
CID 58684385
3-[(Z)-but-2-enyl]sulfanylpropan-1-amine
CID 58684570

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine?
The IUPAC name of 3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine (CID 58684732) is 3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine is C/C=C(\C)CSCCCN.
What is the InChIKey of 3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine?
The InChIKey is QRCIMCCSWDUCLR-FPYGCLRLSA-N. The full InChI is InChI=1S/C8H17NS/c1-3-8(2)7-10-6-4-5-9/h3H,4-7,9H2,1-2H3/b8-3+.
What are the key properties of 3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine?
3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine has a molecular weight of 159.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methylbut-2-enyl]sulfanylpropan-1-amine is sourced from PubChem (CID 58684732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).