(3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol

C8H13NS — CID 130219321

IUPAC(3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol
SMILESC=N[C@H](C)/C(C)=C/C(=C)S
InChIInChI=1S/C8H13NS/c1-6(5-7(2)10)8(3)9-4/h5,8,10H,2,4H2,1,3H3/b6-5+/t8-/m1/s1
InChIKeyITCDEYGBOLGDAR-HQZHTGGTSA-N
MW155.27 g/mol
LogP2.47
Rot. Bonds3

About (3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol

(3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol (PubChem CID 130219321) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol.

Molecular Properties

Compound Name(3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol
PubChem CID130219321
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol
SMILESC=N[C@H](C)/C(C)=C/C(=C)S
InChIInChI=1S/C8H13NS/c1-6(5-7(2)10)8(3)9-4/h5,8,10H,2,4H2,1,3H3/b6-5+/t8-/m1/s1
InChIKeyITCDEYGBOLGDAR-HQZHTGGTSA-N
XLogP2.47
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol?
The IUPAC name of (3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol (CID 130219321) is (3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol.
What is the SMILES notation for (3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol?
The canonical SMILES for (3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol is C=N[C@H](C)/C(C)=C/C(=C)S.
What is the InChIKey of (3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol?
The InChIKey is ITCDEYGBOLGDAR-HQZHTGGTSA-N. The full InChI is InChI=1S/C8H13NS/c1-6(5-7(2)10)8(3)9-4/h5,8,10H,2,4H2,1,3H3/b6-5+/t8-/m1/s1.
What are the key properties of (3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol?
(3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol has a molecular weight of 155.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol is sourced from PubChem (CID 130219321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).