(Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol

C8H11NS — CID 121274772

IUPAC(Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol
SMILESCC1=C/C(=C/S)C(N)C=C1
InChIInChI=1S/C8H11NS/c1-6-2-3-8(9)7(4-6)5-10/h2-5,8,10H,9H2,1H3/b7-5-
InChIKeyBBJLTLIQJBEOLK-ALCCZGGFSA-N
MW153.25 g/mol
LogP1.64
Rot. Bonds

About (Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol

(Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol (PubChem CID 121274772) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is (Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol.

Molecular Properties

Compound Name(Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol
PubChem CID121274772
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name(Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol
SMILESCC1=C/C(=C/S)C(N)C=C1
InChIInChI=1S/C8H11NS/c1-6-2-3-8(9)7(4-6)5-10/h2-5,8,10H,9H2,1H3/b7-5-
InChIKeyBBJLTLIQJBEOLK-ALCCZGGFSA-N
XLogP1.64
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol?
The IUPAC name of (Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol (CID 121274772) is (Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol.
What is the SMILES notation for (Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol?
The canonical SMILES for (Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol is CC1=C/C(=C/S)C(N)C=C1.
What is the InChIKey of (Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol?
The InChIKey is BBJLTLIQJBEOLK-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-2-3-8(9)7(4-6)5-10/h2-5,8,10H,9H2,1H3/b7-5-.
What are the key properties of (Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol?
(Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol has a molecular weight of 153.25 g/mol, XLogP of 1.64, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(6-amino-3-methylcyclohexa-2,4-dien-1-ylidene)methanethiol is sourced from PubChem (CID 121274772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).