(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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Related Compounds

N-(2,4-dimethylhexa-2,4-dienyl)methanimine
CID 123687156
N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]methanimine
CID 130323284
(3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol
CID 135300569
(2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol
CID 138740059
ethane;(E)-4-(methylideneamino)pent-2-ene-2-thiol
CID 141790194
ethane;N-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]methanimine
CID 142533318
(3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol
CID 143996263
N-[(5Z)-4-methylhepta-3,5-dien-2-yl]methanimine
CID 144727319
(3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol
CID 155013438
(1Z,4Z)-1-(methylideneamino)-3-propan-2-ylidenehexa-1,4-diene-2-thiol
CID 167066070
N-[(2E)-2,4-dimethylpenta-2,4-dienyl]methanimine
CID 169625092
(E)-4-(methylideneamino)pent-2-ene-2-thiol
CID 141790195

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).