3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine

C9H17NS — CID 142939688

IUPAC3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine
SMILESC=C(CCNC)SC=CCC
InChIInChI=1S/C9H17NS/c1-4-5-8-11-9(2)6-7-10-3/h5,8,10H,2,4,6-7H2,1,3H3
InChIKeyQJMXIFKYPCDVPJ-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.77
Rot. Bonds6

About 3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine

3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine (PubChem CID 142939688) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine
PubChem CID142939688
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine
SMILESC=C(CCNC)SC=CCC
InChIInChI=1S/C9H17NS/c1-4-5-8-11-9(2)6-7-10-3/h5,8,10H,2,4,6-7H2,1,3H3
InChIKeyQJMXIFKYPCDVPJ-UHFFFAOYSA-N
XLogP2.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-1-amine
CID 57186297
N-(3-methylsulfanylpropyl)but-3-en-1-amine
CID 57591259
N-(2-methylsulfanylethyl)but-3-en-1-amine
CID 64314910
N-(3-methylsulfanylpropyl)pent-4-en-1-amine
CID 64315148
(2R)-N-(2,3-dihydrothiophen-3-ylmethyl)butan-2-amine
CID 66612967
(7Z)-2,3-dimethyl-3,4,5,6-tetrahydro-2H-1,4-thiazocine
CID 68318449
N-ethyl-5-methylsulfanylpent-1-en-3-amine
CID 88563800
(3S)-N-methyl-5-methylsulfanylpent-1-en-3-amine
CID 89177349
5-methylsulfanyl-N-propylpent-1-en-3-amine
CID 89229161
1-(2,3-dihydrothiophen-2-yl)-N-methylmethanamine
CID 89258846
(Z)-N-[(1R)-1-ethenylsulfanylethyl]pent-3-en-1-amine
CID 89340441
3-ethenylsulfanyl-2-ethyl-N-methylbut-3-en-1-amine
CID 123829902

Frequently Asked Questions

What is the IUPAC name of 3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine?
The IUPAC name of 3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine (CID 142939688) is 3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine.
What is the SMILES notation for 3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine?
The canonical SMILES for 3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine is C=C(CCNC)SC=CCC.
What is the InChIKey of 3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine?
The InChIKey is QJMXIFKYPCDVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-4-5-8-11-9(2)6-7-10-3/h5,8,10H,2,4,6-7H2,1,3H3.
What are the key properties of 3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine?
3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine has a molecular weight of 171.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enylsulfanyl-N-methylbut-3-en-1-amine is sourced from PubChem (CID 142939688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).