4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine

C10H13NS — CID 142431506

IUPAC4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(SC)=C(C(=C)C)C1
InChIInChI=1S/C10H13NS/c1-7(2)9-6-8(11)4-5-10(9)12-3/h4-5,11H,1,6H2,2-3H3/b11-8+
InChIKeyPLIPBRSDSCAPKI-DHZHZOJOSA-N
MW179.29 g/mol
LogP3.16
Rot. Bonds2

About 4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine

4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine (PubChem CID 142431506) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine
PubChem CID142431506
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(SC)=C(C(=C)C)C1
InChIInChI=1S/C10H13NS/c1-7(2)9-6-8(11)4-5-10(9)12-3/h4-5,11H,1,6H2,2-3H3/b11-8+
InChIKeyPLIPBRSDSCAPKI-DHZHZOJOSA-N
XLogP3.16
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine with MolForge

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Launch Full Analysis

Related Compounds

2-(e)-Imino methyl benzenethiol
CID 129868189
(4-Thiopyran-2-ylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 20502085
2-Methylsulfanylcyclohexa-2,4-dien-1-imine
CID 22002509
4-Methylsulfanylcyclohexa-2,4-dien-1-imine
CID 22002512
3-Methylsulfanylcyclohexa-2,4-dien-1-imine
CID 22002542
2,5-Dimethylcyclohexa-2,4-dien-1-imine
CID 23530554
2-Ethylcyclohexa-2,4-dien-1-imine
CID 68768771
6-Propanimidoylcyclohexa-1,5-diene-1-thiol
CID 88960115
(2Z)-2-prop-2-enylidenecyclohex-3-en-1-imine
CID 88997081
(6Z)-6-(methylsulfanylmethylidene)cyclohexa-2,4-dien-1-imine
CID 89282869
3-Ethylcyclohexa-3,5-diene-1,2-diimine
CID 91355872
1-Cyclohexa-1,3-dien-1-ylethanimine
CID 91586503

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine?
The IUPAC name of 4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine (CID 142431506) is 4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for 4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC(SC)=C(C(=C)C)C1.
What is the InChIKey of 4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine?
The InChIKey is PLIPBRSDSCAPKI-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H13NS/c1-7(2)9-6-8(11)4-5-10(9)12-3/h4-5,11H,1,6H2,2-3H3/b11-8+.
What are the key properties of 4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine?
4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine has a molecular weight of 179.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 142431506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).