(3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol

C7H11NS2 — CID 143785892

IUPAC(3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol
SMILESC=C/C=C(/CNS)C(=C)S
InChIInChI=1S/C7H11NS2/c1-3-4-7(5-8-10)6(2)9/h3-4,8-10H,1-2,5H2/b7-4-
InChIKeyXQNBXKZACQUYOJ-DAXSKMNVSA-N
MW173.31 g/mol
LogP1.98
Rot. Bonds4

About (3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol

(3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol (PubChem CID 143785892) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is (3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name(3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol
PubChem CID143785892
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name(3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol
SMILESC=C/C=C(/CNS)C(=C)S
InChIInChI=1S/C7H11NS2/c1-3-4-7(5-8-10)6(2)9/h3-4,8-10H,1-2,5H2/b7-4-
InChIKeyXQNBXKZACQUYOJ-DAXSKMNVSA-N
XLogP1.98
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(1-fluoroethenyl)-N-methylpenta-2,4-dien-1-amine
CID 143114210
ethane;(2E)-2-prop-1-en-2-ylpenta-2,4-dien-1-ol
CID 144981154
[[(3E,5Z)-5-prop-2-enylidenenona-1,3-dien-4-yl]amino]methanol
CID 143594991
(3Z)-3-ethylhexa-1,3,5-trien-2-amine
CID 143431961
(2E,5Z)-N-methyl-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dien-1-amine
CID 143109442
N-[(3Z)-3-ethylhexa-1,3,5-trien-2-yl]acetamide
CID 177208233
(3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane
CID 143510636
(3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal
CID 142384554
2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid
CID 144971158
(2Z)-2-(1-chloroethenyl)-N-[(4-ethylcyclohexyl)methyl]penta-2,4-dien-1-amine
CID 142913118
ethane;(3E)-hexa-1,3,5-triene-3-thiol
CID 144755251
ethane;(2E,4Z)-4-ethyl-N-methylhepta-2,4,6-trien-3-amine
CID 156719624

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol?
The IUPAC name of (3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol (CID 143785892) is (3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol.
What is the SMILES notation for (3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol?
The canonical SMILES for (3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol is C=C/C=C(/CNS)C(=C)S.
What is the InChIKey of (3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol?
The InChIKey is XQNBXKZACQUYOJ-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H11NS2/c1-3-4-7(5-8-10)6(2)9/h3-4,8-10H,1-2,5H2/b7-4-.
What are the key properties of (3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol?
(3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol has a molecular weight of 173.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(sulfanylamino)methyl]hexa-1,3,5-triene-2-thiol is sourced from PubChem (CID 143785892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).