(2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine

C9H15NS — CID 163480350

IUPAC(2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine
SMILESC=C/C=C(\C=C)SC[C@@H](C)N
InChIInChI=1S/C9H15NS/c1-4-6-9(5-2)11-7-8(3)10/h4-6,8H,1-2,7,10H2,3H3/b9-6+/t8-/m1/s1
InChIKeyCDZZVGPSVGIWLO-GTUWVTDSSA-N
MW169.29 g/mol
LogP2.32
Rot. Bonds5

About (2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine

(2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine (PubChem CID 163480350) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine
PubChem CID163480350
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine
SMILESC=C/C=C(\C=C)SC[C@@H](C)N
InChIInChI=1S/C9H15NS/c1-4-6-9(5-2)11-7-8(3)10/h4-6,8H,1-2,7,10H2,3H3/b9-6+/t8-/m1/s1
InChIKeyCDZZVGPSVGIWLO-GTUWVTDSSA-N
XLogP2.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine with MolForge

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Related Compounds

3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide
CID 143645715
(2R,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 142221873
(2S,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 126549063
(4E)-4-methylhepta-4,6-dien-2-amine
CID 144723501
2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl prop-2-enoate
CID 155347809
(3E)-3-ethylhexa-3,5-dien-2-amine
CID 149492466
ethane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 142182204
ethane;methane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 162518558
1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene
CID 164540473
ethane;(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine
CID 142253668
ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene
CID 172616518
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine
CID 156645134

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine?
The IUPAC name of (2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine (CID 163480350) is (2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine.
What is the SMILES notation for (2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine?
The canonical SMILES for (2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine is C=C/C=C(\C=C)SC[C@@H](C)N.
What is the InChIKey of (2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine?
The InChIKey is CDZZVGPSVGIWLO-GTUWVTDSSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-6-9(5-2)11-7-8(3)10/h4-6,8H,1-2,7,10H2,3H3/b9-6+/t8-/m1/s1.
What are the key properties of (2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine?
(2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine has a molecular weight of 169.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine is sourced from PubChem (CID 163480350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).