(4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride

C9H10ClNO2S — CID 22138580

IUPAC(4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride
SMILESC/[NH+]=C1/C=CC(C(=O)OC=S)=CC1.[Cl-]
InChIInChI=1S/C9H9NO2S.ClH/c1-10-8-4-2-7(3-5-8)9(11)12-6-13;/h2-4,6H,5H2,1H3;1H/b10-8-;
InChIKeyQMKDPRZGZXPTTA-DQMXGCRQSA-N
MW231.70 g/mol
LogP-3.47
Rot. Bonds2

About (4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride

(4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride (PubChem CID 22138580) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is (4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride.

Molecular Properties

Compound Name(4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride
PubChem CID22138580
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name(4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride
SMILESC/[NH+]=C1/C=CC(C(=O)OC=S)=CC1.[Cl-]
InChIInChI=1S/C9H9NO2S.ClH/c1-10-8-4-2-7(3-5-8)9(11)12-6-13;/h2-4,6H,5H2,1H3;1H/b10-8-;
InChIKeyQMKDPRZGZXPTTA-DQMXGCRQSA-N
XLogP-3.47
TPSA40.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 5-3.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride?
The IUPAC name of (4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride (CID 22138580) is (4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride.
What is the SMILES notation for (4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride?
The canonical SMILES for (4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride is C/[NH+]=C1/C=CC(C(=O)OC=S)=CC1.[Cl-].
What is the InChIKey of (4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride?
The InChIKey is QMKDPRZGZXPTTA-DQMXGCRQSA-N. The full InChI is InChI=1S/C9H9NO2S.ClH/c1-10-8-4-2-7(3-5-8)9(11)12-6-13;/h2-4,6H,5H2,1H3;1H/b10-8-;.
What are the key properties of (4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride?
(4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride has a molecular weight of 231.70 g/mol, XLogP of -3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride is sourced from PubChem (CID 22138580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).