1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol

C10H19NS — CID 123940785

IUPAC1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol
SMILESCC(C)=CC=CC(C)NC(C)S
InChIInChI=1S/C10H19NS/c1-8(2)6-5-7-9(3)11-10(4)12/h5-7,9-12H,1-4H3
InChIKeyFOMKUXZAPLKTIH-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.76
Rot. Bonds4

About 1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol

1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol (PubChem CID 123940785) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol.

Molecular Properties

Compound Name1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol
PubChem CID123940785
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol
SMILESCC(C)=CC=CC(C)NC(C)S
InChIInChI=1S/C10H19NS/c1-8(2)6-5-7-9(3)11-10(4)12/h5-7,9-12H,1-4H3
InChIKeyFOMKUXZAPLKTIH-UHFFFAOYSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyclopenta-1,3-dien-1-yl-2-(methylamino)ethanethiol
CID 59200555
(4Z,6Z)-2-amino-5-methylnona-4,6,8-triene-1-thiol
CID 88578834
(3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine
CID 89291986
5-[(Z)-2-methylsulfanylethenyl]-1,2,3,6-tetrahydropyridine
CID 89293783
(1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol
CID 89469338
(4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol
CID 118518988
(Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol
CID 121274772
(1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol
CID 122643297
(1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol
CID 122663367
(1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol
CID 122663518
3-methyl-N-propylhepta-3,5-dien-2-amine
CID 123356687
(E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol
CID 126727999

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol?
The IUPAC name of 1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol (CID 123940785) is 1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol.
What is the SMILES notation for 1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol?
The canonical SMILES for 1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol is CC(C)=CC=CC(C)NC(C)S.
What is the InChIKey of 1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol?
The InChIKey is FOMKUXZAPLKTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-8(2)6-5-7-9(3)11-10(4)12/h5-7,9-12H,1-4H3.
What are the key properties of 1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol?
1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol has a molecular weight of 185.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylhepta-3,5-dien-2-ylamino)ethanethiol is sourced from PubChem (CID 123940785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).