2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol

C11H15NS — CID 130239483

IUPAC2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol
SMILESC=C(C)C1=NC=CC(CCS)=CC1
InChIInChI=1S/C11H15NS/c1-9(2)11-4-3-10(6-8-13)5-7-12-11/h3,5,7,13H,1,4,6,8H2,2H3
InChIKeyYRWCRJDSGYNGIH-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.17
Rot. Bonds3

About 2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol

2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol (PubChem CID 130239483) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol.

Molecular Properties

Compound Name2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol
PubChem CID130239483
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol
SMILESC=C(C)C1=NC=CC(CCS)=CC1
InChIInChI=1S/C11H15NS/c1-9(2)11-4-3-10(6-8-13)5-7-12-11/h3,5,7,13H,1,4,6,8H2,2H3
InChIKeyYRWCRJDSGYNGIH-UHFFFAOYSA-N
XLogP3.17
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,1-Benzothiazepine
CID 23290975
1-[2-(Trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol
CID 163646818
Pyrrolobenzo[d]thiepine
CID 129739582
4H-5,1-benzothiazocine
CID 70557698
1-(1-Azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol
CID 90727811
(7-Methyl-6-methylideneazepin-3-yl)methanethiol
CID 91136918
2,4-dimethyl-3H-azepine
CID 91195972
(Z)-2-[(4-cyclohepta-2,4,6-trien-1-yl-3-methylbutan-2-ylidene)amino]ethenethiol
CID 117734272
2-Ethyl-3-methylidene-6-prop-1-en-2-ylazepine
CID 123171632
1,7-Dimethylcyclohepta[c]pyridine
CID 123390819
1-[(4-Amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol
CID 123763763
5H-thiepino[4,5-b]pyrrole
CID 137358027

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol?
The IUPAC name of 2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol (CID 130239483) is 2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol.
What is the SMILES notation for 2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol?
The canonical SMILES for 2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol is C=C(C)C1=NC=CC(CCS)=CC1.
What is the InChIKey of 2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol?
The InChIKey is YRWCRJDSGYNGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-9(2)11-4-3-10(6-8-13)5-7-12-11/h3,5,7,13H,1,4,6,8H2,2H3.
What are the key properties of 2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol?
2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol has a molecular weight of 193.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol is sourced from PubChem (CID 130239483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).